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

• ChemBase ID: 235015
• Molecular Formular: C10H8Cl2N2O
• Molecular Mass: 243.08932
• Monoisotopic Mass: 242.00136825
• SMILES: N1(C(=O)CC(=N1)C)c1cc(c(cc1)Cl)Cl
• Canonical SMILES: CC1=NN(C(=O)C1)c1ccc(c(c1)Cl)Cl
• InChI: InChI=1S/C10H8Cl2N2O/c1-6-4-10(15)14(13-6)7-2-3-8(11)9(12)5-7/h2-3,5H,4H2,1H3
• InChIKey: NPLZMVKJNPOHRL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00849838
• PubChem SID: 164290925
• PubChem CID: 83160

CALCULATED PROPERTIES

• Acid pKa: 13.44435
• 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: 22.725346 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 158 - 160°C
• Hydrophobicity(logP): 2.636

Product Information

• Purity: 95%