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

• ChemBase ID: 85618
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: N1(c2cccc(c2)Cl)C(=O)CC(=N1)C
• Canonical SMILES: Clc1cccc(c1)N1N=C(CC1=O)C
• InChI: InChI=1S/C10H9ClN2O/c1-7-5-10(14)13(12-7)9-4-2-3-8(11)6-9/h2-4,6H,5H2,1H3
• InChIKey: RIOMUJXIGYZENC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3-chlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-(3-chlorophenyl)-5-methyl-4H-pyrazol-3-one
• Synonyms: 1-(3-Chlorophenyl)-3-methyl-2-pyrazolin-5-one; 1-(3-chlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one; 1-(3-氯苯基)-3-甲基-2-吡唑啉-5-酮

Database IDs

• CAS Number: 90-31-3
• EC Number: 201-984-6
• MDL Number: MFCD00020750
• PubChem SID: 162072734; 24866866
• PubChem CID: 66656

CALCULATED PROPERTIES

• Acid pKa: 13.444028
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.1307454
• LogD (pH = 7.4): 2.130745
• Log P: 2.1307454
• Molar Refractivity: 54.2973 cm^3
• Polarizability: 20.769958 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 128-131 °C(lit.)

Safety Information

• German water hazard class: 2

Product Information

• Purity: 97%
• Empirical Formula (Hill Notation): C10H9ClN2O