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

• ChemBase ID: 272132
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1c(ccn1CCCO)N
• Canonical SMILES: Nc1ccn(n1)CCCO
• InChI: InChI=1S/C6H11N3O/c7-6-2-4-9(8-6)3-1-5-10/h2,4,10H,1,3,5H2,(H2,7,8)
• InChIKey: ZQIOGDSNYJYBTN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16072175
• PubChem SID: 164328042
• PubChem CID: 50989707

CALCULATED PROPERTIES

• Acid pKa: 15.920107
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.47007975
• LogD (pH = 7.4): -0.4635882
• Log P: -0.46350482
• Molar Refractivity: 51.133 cm^3
• Polarizability: 14.356007 Å^3
• Polar Surface Area: 64.07 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.958

Product Information

• Purity: 95%