hydrogen 1H-pyrazol-4-amine chloride

• ChemBase ID: 293473
• Molecular Formular: C3H5ClN3-
• Molecular Mass: 118.5449
• Monoisotopic Mass: 118.01719986
• SMILES: c1c(N)cn[nH]1.[Cl-]
• Canonical SMILES: Nc1c[nH]nc1.[Cl-]
• InChI: InChI=1S/C3H5N3.ClH/c4-3-1-5-6-2-3;/h1-2H,4H2,(H,5,6);1H/p-1
• InChIKey: KZDSLIPVDTVHLL-UHFFFAOYSA-M

NAMES AND DATABASE IDS

Names

• IUPAC name: hydrogen 1H-pyrazol-4-amine chloride
• IUPAC Traditional name: hydrogen 4-aminopyrazole chloride
• Synonyms: 4-Aminopyrazole hydrochloride

Database IDs

• CAS Number: 4331-28-6
• MDL Number: MFCD01693708
• PubChem SID: 180679004
• PubChem CID: 73994942

CALCULATED PROPERTIES

• Acid pKa: 17.75341
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -0.5515532
• LogD (pH = 7.4): -0.55149686
• Log P: -0.55149615
• Molar Refractivity: 24.4458 cm^3
• Polarizability: 8.288798 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%