[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amino N-(4-chlorophenyl)carbamate

• ChemBase ID: 81508
• Molecular Formular: C13H12Cl2N4O2
• Molecular Mass: 327.16598
• Monoisotopic Mass: 326.033731
• SMILES: n1(c(c(c(n1)C)/C=N/OC(=O)Nc1ccc(cc1)Cl)Cl)C
• Canonical SMILES: O=C(Nc1ccc(cc1)Cl)O/N=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C13H12Cl2N4O2/c1-8-11(12(15)19(2)18-8)7-16-21-13(20)17-10-5-3-9(14)4-6-10/h3-7H,1-2H3,(H,17,20)
• InChIKey: IMHCMTRHCJJHJP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amino N-(4-chlorophenyl)carbamate
• IUPAC Traditional name: [(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]amino N-(4-chlorophenyl)carbamate
• Synonyms: 5-chloro-4-[({[(4-chloroanilino)carbonyl]oxy}imino)methyl]-1,3-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD00121974
• PubChem SID: 162068627
• PubChem CID: 9582167

CALCULATED PROPERTIES

• Acid pKa: 12.3710785
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 3.227998
• LogD (pH = 7.4): 3.2281437
• Log P: 3.2281501
• Molar Refractivity: 93.8526 cm^3
• Polarizability: 30.448647 Å^3
• Polar Surface Area: 68.51 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true