5-chloro-1-methyl-4-[(2-phenylhydrazin-1-ylidene)methyl]-3-(trifluoromethyl)-1H-pyrazole

• ChemBase ID: 95726
• Molecular Formular: C12H10ClF3N4
• Molecular Mass: 302.6828096
• Monoisotopic Mass: 302.05460868
• SMILES: n1c(c(c(n1C)Cl)/C=N/Nc1ccccc1)C(F)(F)F
• Canonical SMILES: Cn1nc(c(c1Cl)/C=N/Nc1ccccc1)C(F)(F)F
• InChI: InChI=1S/C12H10ClF3N4/c1-20-11(13)9(10(19-20)12(14,15)16)7-17-18-8-5-3-2-4-6-8/h2-7,18H,1H3
• InChIKey: GMZWRMFJZWAPEU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-chloro-1-methyl-4-[(2-phenylhydrazin-1-ylidene)methyl]-3-(trifluoromethyl)-1H-pyrazole
• IUPAC Traditional name: 5-chloro-1-methyl-4-[(2-phenylhydrazin-1-ylidene)methyl]-3-(trifluoromethyl)pyrazole
• Synonyms: 5-chloro-1-methyl-3-(trifluoromethyl)-1H-pyrazole-4-carboxaldehyde 4-phenylhydrazone

Database IDs

• MDL Number: MFCD00111527
• PubChem SID: 162082375
• PubChem CID: 9582287

CALCULATED PROPERTIES

• Acid pKa: 15.929618
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.8104086
• LogD (pH = 7.4): 3.811161
• Log P: 3.8112268
• Molar Refractivity: 83.6907 cm^3
• Polarizability: 25.348478 Å^3
• Polar Surface Area: 42.21 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true