1-(1-ethyl-1H-pyrazol-4-yl)ethan-1-one

• ChemBase ID: 27420
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: c1(cn(nc1)CC)C(=O)C
• Canonical SMILES: CCn1ncc(c1)C(=O)C
• InChI: InChI=1S/C7H10N2O/c1-3-9-5-7(4-8-9)6(2)10/h4-5H,3H2,1-2H3
• InChIKey: XOFFHLYAOSZSIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazol-4-yl)ethan-1-one
• IUPAC Traditional name: 1-(1-ethylpyrazol-4-yl)ethanone
• Synonyms: 1-(1-ethyl-1H-pyrazol-4-yl)ethan-1-one; 1-(1-Ethyl-1H-pyrazol-4-yl)ethanone

Database IDs

• CAS Number: 925147-29-1
• MDL Number: MFCD04967136
• PubChem SID: 160990727
• PubChem CID: 4912928

CALCULATED PROPERTIES

• Acid pKa: 15.248839
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.3155421
• LogD (pH = 7.4): 0.3155611
• Log P: 0.31556135
• Molar Refractivity: 50.1128 cm^3
• Polarizability: 14.48824 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.513

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%