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

• ChemBase ID: 138515
• Molecular Formular: C10H10N4O
• Molecular Mass: 202.2126
• Monoisotopic Mass: 202.08546096
• SMILES: CC1=NNC(=O)/C/1=N\Nc1ccccc1
• Canonical SMILES: O=C1NN=C(/C/1=N/Nc1ccccc1)C
• InChI: InChI=1S/C10H10N4O/c1-7-9(10(15)14-11-7)13-12-8-5-3-2-4-6-8/h2-6,12H,1H3,(H,13,14,15)
• InChIKey: MGDOTRWUUKVZBO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-4-(2-phenylhydrazin-1-ylidene)-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 5-methyl-4-(2-phenylhydrazin-1-ylidene)-2H-pyrazol-3-one
• Synonyms: 3-Methyl-4-(phenylazo)-5-pyrazolol; 5-Hydroxy-3-methyl-4-(phenylazo)pyrazole; 3-甲基-4-(苯偶氮基)-5-羟基吡唑; 5-羟基-3-甲基-4-(苯偶氮基)吡唑

Database IDs

• CAS Number: 13572-24-2
• MDL Number: MFCD00140896
• PubChem SID: 162232770
• PubChem CID: 5358429

CALCULATED PROPERTIES

• Acid pKa: 11.276311
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.1155214
• LogD (pH = 7.4): 2.1164498
• Log P: 2.116516
• Molar Refractivity: 57.3527 cm^3
• Polarizability: 20.773401 Å^3
• Polar Surface Area: 65.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H10N4O