1-(1-methyl-1H-pyrazol-5-yl)-3-(trichloroethenyl)urea

• ChemBase ID: 81732
• Molecular Formular: C7H7Cl3N4O
• Molecular Mass: 269.51568
• Monoisotopic Mass: 267.9685439
• SMILES: N(c1ccnn1C)C(=O)NC(=C(Cl)Cl)Cl
• Canonical SMILES: O=C(Nc1ccnn1C)NC(=C(Cl)Cl)Cl
• InChI: InChI=1S/C7H7Cl3N4O/c1-14-4(2-3-11-14)12-7(15)13-6(10)5(8)9/h2-3H,1H3,(H2,12,13,15)
• InChIKey: ONMHNYOAWJAARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazol-5-yl)-3-(trichloroethenyl)urea
• IUPAC Traditional name: 1-(2-methylpyrazol-3-yl)-3-(trichloroethenyl)urea
• Synonyms: N-(1-methyl-1H-pyrazol-5-yl)-N'-(1,2,2-trichlorovinyl)urea

Database IDs

• MDL Number: MFCD01566345
• PubChem SID: 162068851
• PubChem CID: 2777688

CALCULATED PROPERTIES

• Acid pKa: 11.704258
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.6885809
• LogD (pH = 7.4): 1.6886318
• Log P: 1.6886518
• Molar Refractivity: 91.5931 cm^3
• Polarizability: 22.355328 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true