1-(1H-pyrazol-1-yl)propan-2-ol

• ChemBase ID: 235772
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: n1(nccc1)CC(O)C
• Canonical SMILES: CC(Cn1cccn1)O
• InChI: InChI=1S/C6H10N2O/c1-6(9)5-8-4-2-3-7-8/h2-4,6,9H,5H2,1H3
• InChIKey: VPFGKEVDZXXQAV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04971030
• PubChem SID: 164291682
• PubChem CID: 19621383

CALCULATED PROPERTIES

• Acid pKa: 15.120363
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.12744975
• LogD (pH = 7.4): 0.12757725
• Log P: 0.12757888
• Molar Refractivity: 45.6725 cm^3
• Polarizability: 13.209559 Å^3
• Polar Surface Area: 38.05 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.126

Product Information

• Purity: 95%