4-(1H-pyrazol-1-yl)butan-2-one

• ChemBase ID: 34599
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1(nccc1)CCC(=O)C
• Canonical SMILES: CC(=O)CCn1cccn1
• InChI: InChI=1S/C7H10N2O/c1-7(10)3-6-9-5-2-4-8-9/h2,4-5H,3,6H2,1H3
• InChIKey: YGSSCNXKGBWTBR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-(1H-pyrazol-1-yl)butan-2-one
• IUPAC Traditional name: 4-(pyrazol-1-yl)butan-2-one
• Synonyms: 4-(1H-Pyrazol-1-yl)butan-2-one; 4-(1H-pyrazol-1-yl)-2-butanone

Database IDs

• CAS Number: 89943-03-3
• MDL Number: MFCD00020740
• PubChem SID: 160997906
• PubChem CID: 914789

CALCULATED PROPERTIES

• Acid pKa: 18.631426
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.4455925
• LogD (pH = 7.4): 0.44572574
• Log P: 0.44572744
• Molar Refractivity: 49.2965 cm^3
• Polarizability: 14.580011 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.167

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%