ContaminantDB: Carbamic acid, N-[2-[[[[1-methyl-5-[(triphenylmethyl)amino]-1H-pyrazol-4-yl]amino]carbonyl]amino]ethyl]-, 1,1-dimethylethyl ester

Identification Taxonomy Biological Properties Physical Properties Toxicity Profile Spectra Concentrations Links References XML

Record Information

Version

1.0

Creation Date

2016-06-03 10:44:06 UTC

Update Date

2016-11-09 01:22:53 UTC

Accession Number

CHEM043240

Identification

Common Name

Carbamic acid, N-[2-[[[[1-methyl-5-[(triphenylmethyl)amino]-1H-pyrazol-4-yl]amino]carbonyl]amino]ethyl]-, 1,1-dimethylethyl ester

Class

Small Molecule

Description

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF 3D-SDF PDB SMILES InChI View 3D Structure

Synonyms

Not Available

Chemical Formula

C₃₁H₃₆N₆O₃

Average Molecular Mass

540.668 g/mol

Monoisotopic Mass

540.285 g/mol

CAS Registry Number

689293-69-4

IUPAC Name

N-[2-(N-{1-methyl-5-[(triphenylmethyl)amino]-1H-pyrazol-4-yl}-(C-hydroxycarbonimidoyl)amino)ethyl](tert-butoxy)carboximidic acid

Traditional Name

N-[2-(N-{1-methyl-5-[(triphenylmethyl)amino]pyrazol-4-yl}-(C-hydroxycarbonimidoyl)amino)ethyl](tert-butoxy)carboximidic acid

SMILES

CN1N=CC(NC(O)=NCCN=C(O)OC(C)(C)C)=C1NC(C1=CC=CC=C1)(C1=CC=CC=C1)C1=CC=CC=C1

InChI Identifier

InChI=1S/C31H36N6O3/c1-30(2,3)40-29(39)33-21-20-32-28(38)35-26-22-34-37(4)27(26)36-31(23-14-8-5-9-15-23,24-16-10-6-11-17-24)25-18-12-7-13-19-25/h5-19,22,36H,20-21H2,1-4H3,(H,33,39)(H2,32,35,38)

InChI Key

BJTYSZPIWGFSKV-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as triphenyl compounds. These are aromatic compounds containing a triphenyl moiety.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Triphenyl compounds

Sub Class

Not Available

Direct Parent

Triphenyl compounds

Alternative Parents

Substituents

Triphenyl compound
Secondary aliphatic/aromatic amine
Monocyclic benzene moiety
Azole
Pyrazole
Carbamic acid ester
Heteroaromatic compound
Carbonic acid derivative
Urea
Secondary amine
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Amine
Carbonyl group
Organic oxygen compound
Organic nitrogen compound
Aromatic heteromonocyclic compound

Molecular Framework

Aromatic heteromonocyclic compounds

External Descriptors

Not Available

Biological Properties

Status

Detected and Not Quantified

Origin

Not Available

Cellular Locations

Not Available

Biofluid Locations

Not Available

Tissue Locations

Not Available

Pathways

Not Available

Applications

Not Available

Biological Roles

Not Available

Chemical Roles

Not Available

Physical Properties

State

Not Available

Appearance

Not Available

Experimental Properties

Property	Value
Melting Point	Not Available
Boiling Point	Not Available
Solubility	Not Available

Predicted Properties

Property	Value	Source
Water Solubility	0.0031 g/L	ALOGPS
logP	5.48	ALOGPS
logP	5.9	ChemAxon
logS	-5.2	ALOGPS
pKa (Strongest Acidic)	4.04	ChemAxon
pKa (Strongest Basic)	3.38	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	8	ChemAxon
Hydrogen Donor Count	4	ChemAxon
Polar Surface Area	116.29 Å²	ChemAxon
Rotatable Bond Count	11	ChemAxon
Refractivity	172.03 m³·mol⁻¹	ChemAxon
Polarizability	59.62 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	0	ChemAxon
Rule of Five	No	ChemAxon
Ghose Filter	No	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	Yes	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-000i-3201900000-bb989c7023b41bb90d12	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-0550-9303500000-4665d72bc651c3aaae5e	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-0a4i-9001000000-5d46c8ca39b966a86aca	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0gi0-8609840000-a6fe7daa745aad66501f	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-00di-9345420000-d884483b2dec543b4a48	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-0fka-9363000000-388af83451f5f6b9dba3	Spectrum

Toxicity Profile

Route of Exposure

Not Available

Mechanism of Toxicity

Not Available

Metabolism

Not Available

Toxicity Values

Not Available

Lethal Dose

Not Available

Carcinogenicity (IARC Classification)

Not Available

Uses/Sources

Not Available

Minimum Risk Level

Not Available

Health Effects

Not Available

Symptoms

Not Available

Treatment

Not Available

Concentrations

Not Available

External Links

DrugBank ID

Not Available

HMDB ID

Not Available

FooDB ID

Not Available

Phenol Explorer ID

Not Available

KNApSAcK ID

Not Available

BiGG ID

Not Available

BioCyc ID

Not Available

METLIN ID

Not Available

PDB ID

Not Available

Wikipedia Link

Not Available

Chemspider ID

Not Available

ChEBI ID

Not Available

PubChem Compound ID

21904455

Kegg Compound ID

Not Available

YMDB ID

Not Available

ECMDB ID

Not Available

References

Synthesis Reference

Not Available

MSDS

Not Available

General References

Not Available

Carbamic acid, N-[2-[[[[1-methyl-5-[(triphenylmethyl)amino]-1H-pyrazol-4-yl]amino]carbonyl]amino]ethyl]-, 1,1-dimethylethyl ester (CHEM043240)

Structure for CHEM043240: Carbamic acid, N-[2-[[[[1-methyl-5-[(triphenylmethyl)amino]-1H-pyrazol-4-yl]amino]carbonyl]amino]ethyl]-, 1,1-dimethylethyl ester