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

• ChemBase ID: 239410
• Molecular Formular: C8H14N2O
• Molecular Mass: 154.20956
• Monoisotopic Mass: 154.11061308
• SMILES: N1(N=C(CC1=O)C)CCCC
• Canonical SMILES: CCCCN1N=C(CC1=O)C
• InChI: InChI=1S/C8H14N2O/c1-3-4-5-10-8(11)6-7(2)9-10/h3-6H2,1-2H3
• InChIKey: URLKJZYEIINRBY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 65156-70-9
• MDL Number: MFCD02293139
• PubChem SID: 164295320
• PubChem CID: 4386080

CALCULATED PROPERTIES

• Acid pKa: 12.835682
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.1925591
• LogD (pH = 7.4): 1.1926385
• Log P: 1.1926411
• Molar Refractivity: 43.5885 cm^3
• Polarizability: 16.676847 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.008

Product Information

• Purity: 95%