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

• ChemBase ID: 58403
• Molecular Formular: C10H8Cl2N2O
• Molecular Mass: 243.08932
• Monoisotopic Mass: 242.00136825
• SMILES: N1(C(=O)CC(=N1)C)c1c(ccc(c1)Cl)Cl
• Canonical SMILES: CC1=NN(C(=O)C1)c1cc(Cl)ccc1Cl
• InChI: InChI=1S/C10H8Cl2N2O/c1-6-4-10(15)14(13-6)9-5-7(11)2-3-8(9)12/h2-3,5H,4H2,1H3
• InChIKey: FCWUFSJRTXLBTH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2,5-dichlorophenyl)-3-methyl-4,5-dihydro-1H-pyrazol-5-one
• IUPAC Traditional name: 2-(2,5-dichlorophenyl)-5-methyl-4H-pyrazol-3-one
• Synonyms: 2-(2,5-Dichlorophenyl)-5-methyl-2,4-dihydro-3H-pyrazol-3-one

Database IDs

• CAS Number: 13102-34-6
• MDL Number: MFCD00043807
• PubChem SID: 162063166
• PubChem CID: 83139

CALCULATED PROPERTIES

• Acid pKa: 13.428064
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.73479
• LogD (pH = 7.4): 2.7347896
• Log P: 2.73479
• Molar Refractivity: 59.1021 cm^3
• Polarizability: 22.711348 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false