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

• ChemBase ID: 71599
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1n(ccc1)CCCO
• Canonical SMILES: OCCCn1cccn1
• InChI: InChI=1S/C6H10N2O/c9-6-2-5-8-4-1-3-7-8/h1,3-4,9H,2,5-6H2
• InChIKey: PMKIEDXXIYUBKC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 180741-37-1
• MDL Number: MFCD03727229
• PubChem SID: 162037089
• PubChem CID: 17608730

CALCULATED PROPERTIES

• Acid pKa: 15.920109
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.2291724
• LogD (pH = 7.4): -0.22903812
• Log P: -0.2290364
• Molar Refractivity: 46.1191 cm^3
• Polarizability: 13.209673 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.173

Safety Information

• Storage Warning: IRRITANT

Product Information

• Purity: 95%