3-(5-chloro-1-methyl-1H-pyrazol-4-yl)-1-phenylurea

• ChemBase ID: 81788
• Molecular Formular: C11H11ClN4O
• Molecular Mass: 250.68424
• Monoisotopic Mass: 250.06213867
• SMILES: n1cc(c(n1C)Cl)NC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1cnn(c1Cl)C)Nc1ccccc1
• InChI: InChI=1S/C11H11ClN4O/c1-16-10(12)9(7-13-16)15-11(17)14-8-5-3-2-4-6-8/h2-7H,1H3,(H2,14,15,17)
• InChIKey: FYCWPPPEHQOVDE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(5-chloro-1-methyl-1H-pyrazol-4-yl)-1-phenylurea
• IUPAC Traditional name: 3-(5-chloro-1-methylpyrazol-4-yl)-1-phenylurea
• Synonyms: N-(5-chloro-1-methyl-1H-pyrazol-4-yl)-N'-phenylurea

Database IDs

• MDL Number: MFCD02179994
• PubChem SID: 162068907
• PubChem CID: 2777755

CALCULATED PROPERTIES

• Acid pKa: 9.85648
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.8655444
• LogD (pH = 7.4): 1.8641306
• Log P: 1.8655705
• Molar Refractivity: 79.7621 cm^3
• Polarizability: 24.61142 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true