(3-amino-1H-pyrazol-5-yl)methanol

• ChemBase ID: 65773
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: n1c(cc([nH]1)CO)N
• Canonical SMILES: Nc1cc([nH]n1)CO
• InChI: InChI=1S/C4H7N3O/c5-4-1-3(2-8)6-7-4/h1,8H,2H2,(H3,5,6,7)
• InChIKey: NZORXPUYHVZTQG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-amino-1H-pyrazol-5-yl)methanol
• IUPAC Traditional name: (5-amino-2H-pyrazol-3-yl)methanol
• Synonyms: (3-Amino-1H-pyrazol-5-yl)methanol

Database IDs

• CAS Number: 948571-48-0
• MDL Number: MFCD18425618
• PubChem SID: 162031512
• PubChem CID: 55263172

CALCULATED PROPERTIES

• Acid pKa: 14.366325
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.8109235
• LogD (pH = 7.4): -0.8044702
• Log P: -0.8043873
• Molar Refractivity: 31.4527 cm^3
• Polarizability: 10.775542 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%; 98%