1-phenyl-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea

• ChemBase ID: 252202
• Molecular Formular: C13H16N4O
• Molecular Mass: 244.29234
• Monoisotopic Mass: 244.13241115
• SMILES: c1(n(ncc1)C(C)C)NC(=O)Nc1ccccc1
• Canonical SMILES: O=C(Nc1ccnn1C(C)C)Nc1ccccc1
• InChI: InChI=1S/C13H16N4O/c1-10(2)17-12(8-9-14-17)16-13(18)15-11-6-4-3-5-7-11/h3-10H,1-2H3,(H2,15,16,18)
• InChIKey: IUPDIFIBOIPXEL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-phenyl-3-[1-(propan-2-yl)-1H-pyrazol-5-yl]urea
• IUPAC Traditional name: 3-(2-isopropylpyrazol-3-yl)-1-phenylurea
• Synonyms: N-(1-isopropyl-1H-pyrazol-5-yl)-N'-phenylurea

Database IDs

• MDL Number: MFCD08245257
• PubChem SID: 164308112
• PubChem CID: 9361722

CALCULATED PROPERTIES

• Acid pKa: 11.627114
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 2.409128
• LogD (pH = 7.4): 2.409164
• Log P: 2.4091892
• Molar Refractivity: 83.3769 cm^3
• Polarizability: 26.338388 Å^3
• Polar Surface Area: 58.95 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 110 - 112°C
• Hydrophobicity(logP): 2.53

Product Information

• Purity: 95%