[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amino 2,6-dichlorobenzoate

• ChemBase ID: 81514
• Molecular Formular: C13H10Cl3N3O2
• Molecular Mass: 346.5964
• Monoisotopic Mass: 344.98385962
• SMILES: n1(c(c(c(n1)C)/C=N/OC(=O)c1c(cccc1Cl)Cl)Cl)C
• Canonical SMILES: Cc1nn(c(c1/C=N/OC(=O)c1c(Cl)cccc1Cl)Cl)C
• InChI: InChI=1S/C13H10Cl3N3O2/c1-7-8(12(16)19(2)18-7)6-17-21-13(20)11-9(14)4-3-5-10(11)15/h3-6H,1-2H3
• InChIKey: XARXAUSPFFHDSR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]amino 2,6-dichlorobenzoate
• IUPAC Traditional name: [(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]amino 2,6-dichlorobenzoate
• Synonyms: 5-chloro-4-({[(2,6-dichlorobenzoyl)oxy]imino}methyl)-1,3-dimethyl-1H-pyrazole

Database IDs

• MDL Number: MFCD00121986
• PubChem SID: 162068633
• PubChem CID: 9582172

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 3.978519
• LogD (pH = 7.4): 3.9786685
• Log P: 3.9786704
• Molar Refractivity: 94.1961 cm^3
• Polarizability: 31.262972 Å^3
• Polar Surface Area: 56.48 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true