1H-pyrazol-5-ylmethanamine

• ChemBase ID: 70662
• Molecular Formular: C4H7N3
• Molecular Mass: 97.11848
• Monoisotopic Mass: 97.06399724
• SMILES: NCc1n[nH]cc1
• Canonical SMILES: NCc1cc[nH]n1
• InChI: InChI=1S/C4H7N3/c5-3-4-1-2-6-7-4/h1-2H,3,5H2,(H,6,7)
• InChIKey: IYSPNYLFKSTATA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1H-pyrazol-5-ylmethanamine; 1H-pyrazol-3-ylmethanamine; (1H-pyrazol-3-yl)methanamine
• IUPAC Traditional name: 2H-pyrazol-3-ylmethanamine; 1H-pyrazol-3-ylmethanamine
• Synonyms: (1H-pyrazol-5-ylmethyl)amine; C-(1H-Pyrazol-3-yl)methylamine; 3-(AMINOMETHYL)PYRAZOLE; 1H-pyrazol-3-ylmethylamine

Database IDs

• CAS Number: 37599-58-9
• MDL Number: MFCD03422532
• PubChem SID: 162036375
• PubChem CID: 7147653

CALCULATED PROPERTIES

• Acid pKa: 14.196091
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -3.1686969
• LogD (pH = 7.4): -1.5408633
• Log P: -0.51532984
• Molar Refractivity: 27.6966 cm^3
• Polarizability: 10.499884 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 58 - 60°C
• Hydrophobicity(logP): -0.807

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%; 98%