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

• ChemBase ID: 84141
• Molecular Formular: C7H12N2O
• Molecular Mass: 140.18298
• Monoisotopic Mass: 140.09496301
• SMILES: N1=C(C(CCC)C(=O)N1)C
• Canonical SMILES: CCCC1C(=NNC1=O)C
• InChI: InChI=1S/C7H12N2O/c1-3-4-6-5(2)8-9-7(6)10/h6H,3-4H2,1-2H3,(H,9,10)
• InChIKey: FDIDKUSZKOGUBJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00124453
• PubChem SID: 162071257
• PubChem CID: 2781516

CALCULATED PROPERTIES

• Acid pKa: 11.773812
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.077101
• LogD (pH = 7.4): 1.0771723
• Log P: 1.0771897
• Molar Refractivity: 38.5947 cm^3
• Polarizability: 14.840592 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true