1-(1-methyl-1H-pyrazol-3-yl)-3-(trichloroethenyl)urea

• ChemBase ID: 81593
• Molecular Formular: C7H7Cl3N4O
• Molecular Mass: 269.51568
• Monoisotopic Mass: 267.9685439
• SMILES: N(C(=C(Cl)Cl)Cl)C(=O)Nc1nn(C)cc1
• Canonical SMILES: O=C(Nc1ccn(n1)C)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C7H7Cl3N4O/c1-14-3-2-4(13-14)11-7(15)12-6(10)5(8)9/h2-3H,1H3,(H2,11,12,13,15)
• InChIKey: MOKWNJLGSVFXTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazol-3-yl)-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-(1-methylpyrazol-3-yl)-3-(trichloroethenyl)urea
• Synonyms: N-(1-methyl-1H-pyrazol-3-yl)-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD00122191
• PubChem SID: 162068712
• PubChem CID: 2777486

CALCULATED PROPERTIES

• Acid pKa: 11.0878725
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.193806
• LogD (pH = 7.4): 2.193735
• Log P: 2.1938183
• Molar Refractivity: 92.6533 cm^3
• Polarizability: 22.355368 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true