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

• ChemBase ID: 84138
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: N1=C(C(CC=C)C(=O)N1)C
• Canonical SMILES: C=CCC1C(=NNC1=O)C
• InChI: InChI=1S/C7H10N2O/c1-3-4-6-5(2)8-9-7(6)10/h3,6H,1,4H2,2H3,(H,9,10)
• InChIKey: HSBODWONLBSICL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(prop-2-en-1-yl)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-methyl-4-(prop-2-en-1-yl)-2,4-dihydropyrazol-3-one
• Synonyms: 4-allyl-3-methyl-4,5-dihydro-1H-pyrazol-5-one

Database IDs

• MDL Number: MFCD00124451
• PubChem SID: 162071254
• PubChem CID: 225373

CALCULATED PROPERTIES

• Acid pKa: 11.771494
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.7731296
• LogD (pH = 7.4): 0.7731845
• Log P: 0.77320176
• Molar Refractivity: 38.6388 cm^3
• Polarizability: 14.595169 Å^3
• Polar Surface Area: 41.46 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true