1,3,4-trimethyl-4,5-dihydro-1H-pyrazol-5-one

• ChemBase ID: 276750
• Molecular Formular: C6H10N2O
• Molecular Mass: 126.1564
• Monoisotopic Mass: 126.07931295
• SMILES: N1=C(C(C(=O)N1C)C)C
• Canonical SMILES: CC1=NN(C(=O)C1C)C
• InChI: InChI=1S/C6H10N2O/c1-4-5(2)7-8(3)6(4)9/h4H,1-3H3
• InChIKey: CACWZFVIOGIBFP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00955912
• PubChem SID: 164332660
• PubChem CID: 580964

CALCULATED PROPERTIES

• Acid pKa: 13.298842
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.41167977
• LogD (pH = 7.4): 0.4117273
• Log P: 0.41172847
• Molar Refractivity: 34.2894 cm^3
• Polarizability: 13.006877 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 0
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 132 - 134°C
• Hydrophobicity(logP): -0.06

Product Information

• Purity: 95%