ContaminantDB: Isopyrazam

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

Record Information

Version

1.0

Creation Date

2016-06-03 10:50:31 UTC

Update Date

2026-04-04 18:06:07 UTC

Accession Number

CHEM043351

Identification

Common Name

Isopyrazam

Class

Small Molecule

Description

An aromatic amide obtained by formal condensation of the carboxy group of 3-(difluoromethyl)-1-methylpyrazole-4-carboxylic acid with the amino group of 9-isopropyl-1,2,3,4-tetrahydro-1,4-methanonaphthalen-5-amine.

Contaminant Sources

STOFF IDENT Compounds

Contaminant Type

Not Available

Chemical Structure

MOL SDF PDB SMILES InChI

Synonyms

Value	Source
3-(Difluoromethyl)-1-methyl-N-(1,2,3,4-tetrahydro-9-isopropyl-1,4-methanonaphthalen-5-yl)pyrazole-4-carboxamide	MeSH

Chemical Formula

C₂₀H₂₃F₂N₃O

Average Molecular Mass

359.421 g/mol

Monoisotopic Mass

359.181 g/mol

CAS Registry Number

881685-58-1

IUPAC Name

3-(difluoromethyl)-1-methyl-N-[11-(propan-2-yl)tricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-3-yl]-1H-pyrazole-4-carboximidic acid

Traditional Name

3-(difluoromethyl)-N-{11-isopropyltricyclo[6.2.1.0^{2,7}]undeca-2(7),3,5-trien-3-yl}-1-methylpyrazole-4-carboximidic acid

SMILES

CC(C)C1C2CCC1C1=C2C=CC=C1N=C(O)C1=CN(C)N=C1C(F)F

InChI Identifier

InChI=1S/C20H23F2N3O/c1-10(2)16-12-7-8-13(16)17-11(12)5-4-6-15(17)23-20(26)14-9-25(3)24-18(14)19(21)22/h4-6,9-10,12-13,16,19H,7-8H2,1-3H3,(H,23,26)

InChI Key

XTDZGXBTXBEZDN-UHFFFAOYSA-N

Chemical Taxonomy

Description

belongs to the class of organic compounds known as tetralins. These are polycyclic aromatic compounds containing a tetralin moiety, which consists of a benzene fused to a cyclohexane.

Kingdom

Organic compounds

Super Class

Benzenoids

Class

Tetralins

Sub Class

Not Available

Direct Parent

Tetralins

Alternative Parents

Substituents

Tetralin
Indane
Pyrazole-4-carboxamide
Azole
Pyrazole
Vinylogous amide
Heteroaromatic compound
Carboxamide group
Secondary carboxylic acid amide
Carboxylic acid derivative
Organoheterocyclic compound
Azacycle
Hydrocarbon derivative
Organic oxide
Alkyl halide
Organopnictogen compound
Organooxygen compound
Organonitrogen compound
Organofluoride
Organohalogen compound
Organic oxygen compound
Alkyl fluoride
Organic nitrogen compound
Aromatic heteropolycyclic compound

Molecular Framework

Aromatic heteropolycyclic compounds

External Descriptors

organofluorine compound (CHEBI:83128 )
pyrazoles (CHEBI:83128 )
bridged compound (CHEBI:83128 )
aromatic amide (CHEBI:83128 )

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	0.0054 g/L	ALOGPS
logP	4.45	ALOGPS
logP	4.9	ChemAxon
logS	-4.8	ALOGPS
pKa (Strongest Acidic)	3.7	ChemAxon
pKa (Strongest Basic)	0.48	ChemAxon
Physiological Charge	0	ChemAxon
Hydrogen Acceptor Count	3	ChemAxon
Hydrogen Donor Count	1	ChemAxon
Polar Surface Area	50.41 Å²	ChemAxon
Rotatable Bond Count	4	ChemAxon
Refractivity	109.85 m³·mol⁻¹	ChemAxon
Polarizability	37.38 Å³	ChemAxon
Number of Rings	4	ChemAxon
Bioavailability	1	ChemAxon
Rule of Five	Yes	ChemAxon
Ghose Filter	Yes	ChemAxon
Veber's Rule	No	ChemAxon
MDDR-like Rule	No	ChemAxon

Spectra

Spectrum Type	Description	Splash Key	View
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Positive	splash10-03di-0019000000-7440470d58d11a2c02a3	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Positive	splash10-014i-2914000000-68e2fc81d20642a65eff	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Positive	splash10-001i-0900000000-ccffbc01878e7ff5210b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 10V, Negative	splash10-0a4i-0109000000-dd08508fdb9c5859713b	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 20V, Negative	splash10-014i-2219000000-231fded8b61ad0523815	Spectrum
Predicted LC-MS/MS	Predicted LC-MS/MS Spectrum - 40V, Negative	splash10-005d-6930000000-cb81006fbfcc1e7df814	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

83128

PubChem Compound ID

25271089

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

Isopyrazam (CHEM043351)

Structure for CHEM043351: Isopyrazam