3-(5-amino-1H-pyrazol-4-yl)propan-1-ol

• ChemBase ID: 271089
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: c1(c(cn[nH]1)CCCO)N
• Canonical SMILES: Nc1c(CCCO)cn[nH]1
• InChI: InChI=1S/C6H11N3O/c7-6-5(2-1-3-10)4-8-9-6/h4,10H,1-3H2,(H3,7,8,9)
• InChIKey: XUNPVZHZKUQGTA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-amino-1H-pyrazol-4-yl)propan-1-ol
• IUPAC Traditional name: 3-(3-amino-2H-pyrazol-4-yl)propan-1-ol
• Synonyms: 3-(5-amino-1H-pyrazol-4-yl)propan-1-ol

Database IDs

• MDL Number: MFCD17977068
• PubChem SID: 164326999
• PubChem CID: 50989647

CALCULATED PROPERTIES

• Acid pKa: 14.986238
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): -0.5023919
• LogD (pH = 7.4): -0.49640197
• Log P: -0.49632505
• Molar Refractivity: 39.871 cm^3
• Polarizability: 14.364048 Å^3
• Polar Surface Area: 74.93 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 88 - 90°C
• Hydrophobicity(logP): -0.846

Product Information

• Purity: 95%