3-methyl-1-(propan-2-yl)-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 120518
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N1(C(=O)CC(=N1)C)C(C)C
• Canonical SMILES: CC1=NN(C(=O)C1)C(C)C
• InChI: InChI=1S/C7H12N2O/c1-5(2)9-7(10)4-6(3)8-9/h5H,4H2,1-3H3
• InChIKey: IJVWPGWWDFXPOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(propan-2-yl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-isopropyl-5-methyl-4H-pyrazol-3-one
• Synonyms: 1-isopropyl-3-methyl-1H-pyrazol-5(4H)-one

Database IDs

• PubChem SID: 162214871
• PubChem CID: 929974

CALCULATED PROPERTIES

• Acid pKa: 12.824001
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.6420608
• LogD (pH = 7.4): 0.6421227
• Log P: 0.6421251
• Molar Refractivity: 38.8823 cm^3
• Polarizability: 14.840592 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true