2-chloro-N-(5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)propanamide

• ChemBase ID: 72082
• Molecular Formular: C12H12ClN3O2
• Molecular Mass: 265.69558
• Monoisotopic Mass: 265.06180432
• SMILES: N1(N=C(CC1=O)NC(=O)C(Cl)C)c1ccccc1
• Canonical SMILES: O=C(C(Cl)C)NC1=NN(C(=O)C1)c1ccccc1
• InChI: InChI=1S/C12H12ClN3O2/c1-8(13)12(18)14-10-7-11(17)16(15-10)9-5-3-2-4-6-9/h2-6,8H,7H2,1H3,(H,14,15,18)
• InChIKey: ICPWBUNELMUFED-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-chloro-N-(5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)propanamide
• IUPAC Traditional name: 2-chloro-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)propanamide
• Synonyms: 2-Chloro-N-(5-oxo-1-phenyl-4,5-dihydro-1H-pyrazol-3-yl)propanamide

Database IDs

• PubChem SID: 162103973
• PubChem CID: 71299940

CALCULATED PROPERTIES

• Acid pKa: 10.886053
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4848471
• LogD (pH = 7.4): 1.484709
• Log P: 1.4848489
• Molar Refractivity: 66.5766 cm^3
• Polarizability: 25.664366 Å^3
• Polar Surface Area: 61.77 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT