1-(1-ethyl-1H-pyrazol-5-yl)ethan-1-one

• ChemBase ID: 57628
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: n1(c(ccn1)C(=O)C)CC
• Canonical SMILES: CCn1nccc1C(=O)C
• InChI: InChI=1S/C7H10N2O/c1-3-9-7(6(2)10)4-5-8-9/h4-5H,3H2,1-2H3
• InChIKey: PUPCYOHVYDUGSY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazol-5-yl)ethan-1-one
• IUPAC Traditional name: 1-(2-ethylpyrazol-3-yl)ethanone
• Synonyms: 1-(1-Ethyl-1H-pyrazol-5-yl)ethanone

Database IDs

• CAS Number: 946655-79-4
• MDL Number: MFCD04967383
• PubChem SID: 162062391
• PubChem CID: 7017233

CALCULATED PROPERTIES

• Acid pKa: 16.000559
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.23554932
• LogD (pH = 7.4): 0.23556231
• Log P: 0.23556247
• Molar Refractivity: 49.9903 cm^3
• Polarizability: 14.489812 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false