4-chloro-3-methyl-1H-pyrazole hydrochloride

• ChemBase ID: 120972
• Molecular Formular: C4H6Cl2N2
• Molecular Mass: 153.00984
• Monoisotopic Mass: 151.99080356
• SMILES: c1(c(n[nH]c1)C)Cl.Cl
• Canonical SMILES: Clc1c[nH]nc1C.Cl
• InChI: InChI=1S/C4H5ClN2.ClH/c1-3-4(5)2-6-7-3;/h2H,1H3,(H,6,7);1H
• InChIKey: SQNQBQVJVKLBHQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-chloro-3-methyl-1H-pyrazole hydrochloride
• IUPAC Traditional name: 4-chloro-3-methyl-1H-pyrazole hydrochloride
• Synonyms: 4-chloro-3-methyl-1H-pyrazole hydrochloride

Database IDs

• PubChem SID: 162215325
• PubChem CID: 57447000

CALCULATED PROPERTIES

• Acid pKa: 14.374241
• H Acceptors: 1
• H Donor: 1
• LogD (pH = 5.5): 1.0125865
• LogD (pH = 7.4): 1.0128413
• Log P: 1.0128447
• Molar Refractivity: 29.1417 cm^3
• Polarizability: 10.843079 Å^3
• Polar Surface Area: 28.68 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HCl