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

• ChemBase ID: 81715
• Molecular Formular: C12H13ClN4
• Molecular Mass: 248.71142
• Monoisotopic Mass: 248.08287412
• SMILES: n1(c(c(c(n1)C)/C=N/Nc1ccccc1)Cl)C
• Canonical SMILES: Cc1nn(c(c1/C=N/Nc1ccccc1)Cl)C
• InChI: InChI=1S/C12H13ClN4/c1-9-11(12(13)17(2)16-9)8-14-15-10-6-4-3-5-7-10/h3-8,15H,1-2H3
• InChIKey: WOUXDAWKRMLKSB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD00661968
• PubChem SID: 162068834
• PubChem CID: 9582185

CALCULATED PROPERTIES

• Acid pKa: 16.248962
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 2.6660893
• LogD (pH = 7.4): 2.6779974
• Log P: 2.6788983
• Molar Refractivity: 82.6805 cm^3
• Polarizability: 25.861382 Å^3
• Polar Surface Area: 42.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true