1-[3-(chloromethyl)phenyl]-3,5-dimethyl-1H-pyrazole hydrochloride

• ChemBase ID: 38161
• Molecular Formular: C12H14Cl2N2
• Molecular Mass: 257.15896
• Monoisotopic Mass: 256.05340382
• SMILES: c1c(nn(c1C)c1cc(ccc1)CCl)C.Cl
• Canonical SMILES: ClCc1cccc(c1)n1nc(cc1C)C.Cl
• InChI: InChI=1S/C12H13ClN2.ClH/c1-9-6-10(2)15(14-9)12-5-3-4-11(7-12)8-13;/h3-7H,8H2,1-2H3;1H
• InChIKey: YKKBNKGGJOKTHG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[3-(chloromethyl)phenyl]-3,5-dimethyl-1H-pyrazole hydrochloride
• IUPAC Traditional name: 1-[3-(chloromethyl)phenyl]-3,5-dimethylpyrazole hydrochloride
• Synonyms: 1-[3-(Chloromethyl)phenyl]-3,5-dimethyl-1H-pyrazole hydrochloride

Database IDs

• MDL Number: MFCD12028461
• PubChem SID: 161001468
• PubChem CID: 46737079

CALCULATED PROPERTIES

• H Acceptors: 1
• H Donor: 0
• LogD (pH = 5.5): 2.9759238
• LogD (pH = 7.4): 2.9772213
• Log P: 2.977238
• Molar Refractivity: 64.0278 cm^3
• Polarizability: 24.583698 Å^3
• Polar Surface Area: 17.82 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false