3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-ol

• ChemBase ID: 25093
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: n1n(c(cc1C)C)CCCO
• Canonical SMILES: Cc1cc(nn1CCCO)C
• InChI: InChI=1S/C8H14N2O/c1-7-6-8(2)10(9-7)4-3-5-11/h6,11H,3-5H2,1-2H3
• InChIKey: FYNNXYRPYQSECD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)propan-1-ol
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)propan-1-ol
• Synonyms: 3-(3,5-Dimethyl-1H-pyrazol-1-yl)propan-1-ol

Database IDs

• CAS Number: 81930-33-8
• MDL Number: MFCD06804851
• PubChem SID: 160988400
• PubChem CID: 12886824

CALCULATED PROPERTIES

• Acid pKa: 15.920092
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.09883813
• LogD (pH = 7.4): 0.10185647
• Log P: 0.101895094
• Molar Refractivity: 55.8603 cm^3
• Polarizability: 16.726475 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false