4-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-amine hydrochloride

• ChemBase ID: 31813
• Molecular Formular: C10H11Cl2N3
• Molecular Mass: 244.12044
• Monoisotopic Mass: 243.03300273
• SMILES: c1(c([nH]nc1C)N)c1cc(Cl)ccc1.Cl
• Canonical SMILES: Clc1cccc(c1)c1c(N)[nH]nc1C.Cl
• InChI: InChI=1S/C10H10ClN3.ClH/c1-6-9(10(12)14-13-6)7-3-2-4-8(11)5-7;/h2-5H,1H3,(H3,12,13,14);1H
• InChIKey: XERLFKMRJCWUNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(3-chlorophenyl)-3-methyl-1H-pyrazol-5-amine hydrochloride
• IUPAC Traditional name: 4-(3-chlorophenyl)-5-methyl-2H-pyrazol-3-amine hydrochloride
• Synonyms: 4-(3-Chloro-phenyl)-5-methyl-2H-pyrazol-3-ylamine hydrochloride

Database IDs

• MDL Number: MFCD11506611
• PubChem SID: 160995120
• PubChem CID: 46736540

CALCULATED PROPERTIES

• Acid pKa: 14.7966175
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.9007034
• LogD (pH = 7.4): 1.920181
• Log P: 1.9204351
• Molar Refractivity: 58.2316 cm^3
• Polarizability: 22.840963 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false