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

• ChemBase ID: 237216
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N1(N=C(CC1=O)C)CC(C)C
• Canonical SMILES: CC(CN1N=C(CC1=O)C)C
• InChI: InChI=1S/C8H14N2O/c1-6(2)5-10-8(11)4-7(3)9-10/h6H,4-5H2,1-3H3
• InChIKey: SPYCGKAMZPRMPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD01364323
• PubChem SID: 164293126
• PubChem CID: 3758273

CALCULATED PROPERTIES

• Acid pKa: 12.834678
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1129638
• LogD (pH = 7.4): 1.1130427
• Log P: 1.1130453
• Molar Refractivity: 43.4591 cm^3
• Polarizability: 16.676847 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 124 - 126°C
• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%