4-methyl-3-propyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 85384
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N1=C(C(C)C(=O)N1)CCC
• Canonical SMILES: CC1C(=NNC1=O)CCC
• InChI: InChI=1S/C7H12N2O/c1-3-4-6-5(2)7(10)9-8-6/h5H,3-4H2,1-2H3,(H,9,10)
• InChIKey: AKKJMDKYKXLXAJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-propyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 4-methyl-5-propyl-2,4-dihydropyrazol-3-one
• Synonyms: 4-methyl-3-propyl-4,5-dihydro-1H-pyrazol-5-one

Database IDs

• MDL Number: MFCD00276939
• PubChem SID: 162072500
• PubChem CID: 2795346

CALCULATED PROPERTIES

• Acid pKa: 11.756484
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3330848
• LogD (pH = 7.4): 1.333139
• Log P: 1.333157
• Molar Refractivity: 38.6206 cm^3
• Polarizability: 14.840592 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true