N'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-4-(trifluoromethyl)benzohydrazide

• ChemBase ID: 95733
• Molecular Formular: C14H12ClF3N4O
• Molecular Mass: 344.7194896
• Monoisotopic Mass: 344.06517336
• SMILES: n1(c(c(c(n1)C)/C=N/NC(=O)c1ccc(cc1)C(F)(F)F)Cl)C
• Canonical SMILES: O=C(c1ccc(cc1)C(F)(F)F)N/N=C/c1c(C)nn(c1Cl)C
• InChI: InChI=1S/C14H12ClF3N4O/c1-8-11(12(15)22(2)21-8)7-19-20-13(23)9-3-5-10(6-4-9)14(16,17)18/h3-7H,1-2H3,(H,20,23)
• InChIKey: DOWHSXJSXVYMPW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N'-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-4-(trifluoromethyl)benzohydrazide
• IUPAC Traditional name: N'-[(5-chloro-1,3-dimethylpyrazol-4-yl)methylidene]-4-(trifluoromethyl)benzohydrazide
• Synonyms: N'1-[(5-chloro-1,3-dimethyl-1H-pyrazol-4-yl)methylidene]-4-(trifluoromethyl)benzene-1-carbohydrazide

Database IDs

• MDL Number: MFCD00102626
• PubChem SID: 162082382
• PubChem CID: 9582288

CALCULATED PROPERTIES

• Acid pKa: 10.381025
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.7191038
• LogD (pH = 7.4): 2.7188652
• Log P: 2.7192688
• Molar Refractivity: 92.51 cm^3
• Polarizability: 28.864891 Å^3
• Polar Surface Area: 59.28 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true