[(3,5-dimethyl-1H-pyrazol-4-yl)(phenyl)methyl]urea

• ChemBase ID: 31944
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: c1(C(NC(=O)N)c2ccccc2)c([nH]nc1C)C
• Canonical SMILES: NC(=O)NC(c1c(C)n[nH]c1C)c1ccccc1
• InChI: InChI=1S/C13H16N4O/c1-8-11(9(2)17-16-8)12(15-13(14)18)10-6-4-3-5-7-10/h3-7,12H,1-2H3,(H,16,17)(H3,14,15,18)
• InChIKey: MHGZYJCSJAGEDM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(3,5-dimethyl-1H-pyrazol-4-yl)(phenyl)methyl]urea
• IUPAC Traditional name: (3,5-dimethyl-1H-pyrazol-4-yl)(phenyl)methylurea
• Synonyms: [(3,5-Dimethyl-1H-pyrazol-4-yl)-phenyl-methyl]-urea

Database IDs

• MDL Number: MFCD11053209
• PubChem SID: 160995251
• PubChem CID: 43819039

CALCULATED PROPERTIES

• Acid pKa: 14.552301
• H Acceptors: 2
• H Donor: 3
• LogD (pH = 5.5): 1.0011239
• LogD (pH = 7.4): 1.0036389
• Log P: 1.003671
• Molar Refractivity: 70.3633 cm^3
• Polarizability: 26.275068 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false