1H-pyrazol-4-ylmethanamine

• ChemBase ID: 261844
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: c1(c[nH]nc1)CN
• Canonical SMILES: NCc1c[nH]nc1
• InChI: InChI=1S/C4H7N3/c5-1-4-2-6-7-3-4/h2-3H,1,5H2,(H,6,7)
• InChIKey: LIDZELUIEIAIDJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazol-4-ylmethanamine; (1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: 1H-pyrazol-4-ylmethanamine
• Synonyms: 1H-pyrazol-4-ylmethanamine

Database IDs

• CAS Number: 37599-59-0
• MDL Number: MFCD08700553
• PubChem SID: 164317754
• PubChem CID: 23005583

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

Physical Property

• Melting Point: 117 - 119°C
• Hydrophobicity(logP): -0.807

Product Information

• Purity: 95%; 98%