3-(4-chlorophenyl)-1H-pyrazole hydrochloride

• ChemBase ID: 123108
• Molecular Formular: C9H8Cl2N2
• Molecular Mass: 215.07922
• Monoisotopic Mass: 214.00645363
• SMILES: n1c(cc[nH]1)c1ccc(cc1)Cl.Cl
• Canonical SMILES: Clc1ccc(cc1)c1cc[nH]n1.Cl
• InChI: InChI=1S/C9H7ClN2.ClH/c10-8-3-1-7(2-4-8)9-5-6-11-12-9;/h1-6H,(H,11,12);1H
• InChIKey: JPEWQIDCHIZPRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(4-chlorophenyl)-1H-pyrazole hydrochloride
• IUPAC Traditional name: 3-(4-chlorophenyl)-1H-pyrazole hydrochloride
• Synonyms: 3-(4-chlorophenyl)-1H-pyrazole hydrochloride

Database IDs

• PubChem SID: 162217461
• PubChem CID: 20040905

CALCULATED PROPERTIES

• Acid pKa: 14.8238735
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 2.9143739
• LogD (pH = 7.4): 2.914548
• Log P: 2.91455
• Molar Refractivity: 49.3144 cm^3
• Polarizability: 19.954086 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl