Mrv1572004221604562D          

  7  6  0  0  0  0            999 V2000
   -0.0000    1.2723    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.6674   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.6674   -0.0376    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
   -0.0000    0.4473    0.0000 C   0  0  0  0  0  0  0  0  0  0  0  0
    0.4125   -0.8222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
   -0.4125   -0.8222    0.0000 N   0  0  0  0  0  0  0  0  0  0  0  0
    2.6710    0.0000    0.0000 Cl  0  0  0  0  0  0  0  0  0  0  0  0
  4  1  1  0  0  0  0
  4  2  2  0  0  0  0
  4  3  1  0  0  0  0
  5  2  1  0  0  0  0
  6  3  2  0  0  0  0
  6  5  1  0  0  0  0
M  END
> <DATABASE_ID>
CHEM018544

> <DATABASE_NAME>
chemdb

> <SMILES>
Cl.CC1=CNN=C1

> <INCHI_IDENTIFIER>
InChI=1S/C4H6N2.ClH/c1-4-2-5-6-3-4;/h2-3H,1H3,(H,5,6);1H

> <INCHI_KEY>
PUCXJHNDMYZOHG-UHFFFAOYSA-N

> <FORMULA>
C4H7ClN2

> <MOLECULAR_WEIGHT>
118.56

> <EXACT_MASS>
118.0297759

> <JCHEM_ACCEPTOR_COUNT>
1

> <JCHEM_ATOM_COUNT>
14

> <JCHEM_AVERAGE_POLARIZABILITY>
8.584483287267132

> <JCHEM_BIOAVAILABILITY>
1

> <JCHEM_DONOR_COUNT>
1

> <JCHEM_FORMAL_CHARGE>
0

> <JCHEM_GHOSE_FILTER>
0

> <JCHEM_IUPAC>
4-methyl-1H-pyrazole hydrochloride

> <ALOGPS_LOGP>
0.41

> <JCHEM_LOGP>
0.7908511973333334

> <ALOGPS_LOGS>
0.83

> <JCHEM_MDDR_LIKE_RULE>
0

> <JCHEM_NUMBER_OF_RINGS>
1

> <JCHEM_PHYSIOLOGICAL_CHARGE>
0

> <JCHEM_PKA_STRONGEST_ACIDIC>
15.820058986173294

> <JCHEM_PKA_STRONGEST_BASIC>
2.626071487848345

> <JCHEM_POLAR_SURFACE_AREA>
28.68

> <JCHEM_REFRACTIVITY>
24.7866

> <JCHEM_ROTATABLE_BOND_COUNT>
0

> <JCHEM_RULE_OF_FIVE>
1

> <ALOGPS_SOLUBILITY>
5.59e+02 g/l

> <JCHEM_TRADITIONAL_IUPAC>
fomepizole hydrochloride

> <JCHEM_VEBER_RULE>
1

> <NAME>
4-Methylpyrazole hydrochloride

> <CAS>
56010-88-9

$$$$