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

• ChemBase ID: 71835
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: [nH]1ncc(c1)CCCO
• Canonical SMILES: OCCCc1c[nH]nc1
• InChI: InChI=1S/C6H10N2O/c9-3-1-2-6-4-7-8-5-6/h4-5,9H,1-3H2,(H,7,8)
• InChIKey: LGBRAJDGWUXFBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(1H-pyrazol-4-yl)propan-1-ol
• IUPAC Traditional name: 3-(1H-pyrazol-4-yl)propan-1-ol
• Synonyms: 3-(1H-Pyrazol-4-yl)propan-1-ol; 3-(1H-pyrazol-4-yl)-1-propanol

Database IDs

• CAS Number: 60951-21-5
• MDL Number: MFCD01823396
• PubChem SID: 162037196
• PubChem CID: 3578384

CALCULATED PROPERTIES

• Acid pKa: 15.473609
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.24313976
• LogD (pH = 7.4): 0.24330777
• Log P: 0.24330992
• Molar Refractivity: 35.9173 cm^3
• Polarizability: 13.212111 Å^3
• Polar Surface Area: 48.91 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT