[(2-chloro-6-fluorophenyl)methylidene]amino 5-chloro-1-methyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 95781
• Molecular Formular: C12H8Cl2FN3O2
• Molecular Mass: 316.1152232
• Monoisotopic Mass: 314.99776009
• SMILES: n1cc(c(n1C)Cl)C(=O)O/N=C/c1c(cccc1Cl)F
• Canonical SMILES: O=C(c1cnn(c1Cl)C)O/N=C/c1c(F)cccc1Cl
• InChI: InChI=1S/C12H8Cl2FN3O2/c1-18-11(14)8(5-16-18)12(19)20-17-6-7-9(13)3-2-4-10(7)15/h2-6H,1H3
• InChIKey: XYOIQVFIIOULAH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(2-chloro-6-fluorophenyl)methylidene]amino 5-chloro-1-methyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: [(2-chloro-6-fluorophenyl)methylidene]amino 5-chloro-1-methylpyrazole-4-carboxylate
• Synonyms: 5-chloro-4-[({[(2-chloro-6-fluorophenyl)methylene]amino}oxy)carbonyl]-1-methyl-1H-pyrazole

Database IDs

• MDL Number: MFCD02179952
• PubChem SID: 162082430
• PubChem CID: 9582293

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 0
• LogD (pH = 5.5): 3.3859537
• LogD (pH = 7.4): 3.3859572
• Log P: 3.3859572
• Molar Refractivity: 85.0162 cm^3
• Polarizability: 27.353619 Å^3
• Polar Surface Area: 56.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true