(1H-pyrazol-4-yl)methanamine hydrochloride

• ChemBase ID: 802098
• Molecular Formular: C4H8ClN3
• Molecular Mass: 133.57942
• Monoisotopic Mass: 133.04067495
• SMILES: Cl.C(N)c1cn[nH]c1
• Canonical SMILES: NCc1c[nH]nc1.Cl
• InChI: InChI=1S/C4H7N3.ClH/c5-1-4-2-6-7-3-4;/h2-3H,1,5H2,(H,6,7);1H
• InChIKey: QPTMQARAKZDSPL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1H-pyrazol-4-yl)methanamine hydrochloride
• IUPAC Traditional name: 1H-pyrazol-4-ylmethanamine hydrochloride
• Synonyms: 1-(1H-PYRAZOL-4-YL)METHANAMINE HYDROCHLORIDE

CALCULATED PROPERTIES

• Acid pKa: 14.026301
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.527569
• LogD (pH = 7.4): -2.293179
• Log P: -0.59680176
• Molar Refractivity: 28.2188 cm^3
• Polarizability: 10.499006 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%