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

• ChemBase ID: 144635
• Molecular Formular: C10H9ClN2O
• Molecular Mass: 208.64426
• Monoisotopic Mass: 208.0403406
• SMILES: CC1=NN(C(=O)C1)c1ccc(cc1)Cl
• Canonical SMILES: O=C1CC(=NN1c1ccc(cc1)Cl)C
• InChI: InChI=1S/C10H9ClN2O/c1-7-6-10(14)13(12-7)9-4-2-8(11)3-5-9/h2-5H,6H2,1H3
• InChIKey: WHIXQFSPEDIMGL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(4-chlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-(4-chlorophenyl)-5-methyl-4H-pyrazol-3-one
• Synonyms: 1-(4-Chlorophenyl)-3-methyl-5-pyrazolone; 2-(4-Chlorophenyl)-2,4-dihydro-5-methyl-3H-pyrazol-3-one; 3-Methyl-1-(4-chlorophenyl)-5-pyrazolone; 1-(4-Chlorophenyl)-3-methyl-2-pyrazolin-5-one; 1-(4-氯苯基)-3-甲基-5-吡唑啉酮; 2-(4-氯苯基)-2,4-二氢-5-甲基-3H-吡唑啉-3-酮; 3-甲基-1-(4-氯苯基)-5-吡唑啉酮; 1-(4-氯苯基)-3-甲基-2-吡唑啉-5-酮

Database IDs

• CAS Number: 13024-90-3
• EC Number: 235-884-9
• MDL Number: MFCD00043814
• PubChem SID: 24879589; 162238847
• PubChem CID: 83055

CALCULATED PROPERTIES

• Acid pKa: 13.445783
• 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: 20.767809 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167-171 °C(lit.)

Safety Information

• German water hazard class: 3
• Personal Protective Equipment: Eyeshields, Gloves, type N95 (US), type P1 (EN143) respirator filter

Product Information

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

DETAILS

Sigma Aldrich - 556882

Packaging
500 g in glass bottle