3-(aminomethyl)-5-chloro-1H-pyrazol-4-amine hydrochloride

• ChemBase ID: 799778
• Molecular Formular: C4H8Cl2N4
• Molecular Mass: 183.03912
• Monoisotopic Mass: 182.01260164
• SMILES: Cl.[nH]1nc(c(c1Cl)N)CN
• Canonical SMILES: NCc1n[nH]c(c1N)Cl.Cl
• InChI: InChI=1S/C4H7ClN4.ClH/c5-4-3(7)2(1-6)8-9-4;/h1,6-7H2,(H,8,9);1H
• InChIKey: SQHHNVKYGBAOLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(aminomethyl)-5-chloro-1H-pyrazol-4-amine hydrochloride
• IUPAC Traditional name: 3-(aminomethyl)-5-chloro-1H-pyrazol-4-amine hydrochloride
• Synonyms: 3-(aminomethyl)-5-chloro-1H-pyrazol-4-amine hydrochloride

CALCULATED PROPERTIES

• Acid pKa: 14.902505
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -3.2224014
• LogD (pH = 7.4): -1.5436256
• Log P: -1.0252005
• Molar Refractivity: 37.2029 cm^3
• Polarizability: 13.598808 Å^3
• Polar Surface Area: 80.72 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%