3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-phenylurea

• ChemBase ID: 4538
• Molecular Formular: C20H23N5O
• Molecular Mass: 349.42952
• Monoisotopic Mass: 349.19026038
• SMILES: c1ccccc1NC(=O)Nc1cc(C(C)(C)C)nn1c1cc(ccc1)N
• Canonical SMILES: O=C(Nc1cc(nn1c1cccc(c1)N)C(C)(C)C)Nc1ccccc1
• InChI: InChI=1S/C20H23N5O/c1-20(2,3)17-13-18(23-19(26)22-15-9-5-4-6-10-15)25(24-17)16-11-7-8-14(21)12-16/h4-13H,21H2,1-3H3,(H2,22,23,26)
• InChIKey: DHNYNLNKNQJSHF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-1-phenylurea
• IUPAC Traditional name: 3-[2-(3-aminophenyl)-5-tert-butylpyrazol-3-yl]-1-phenylurea
• Synonyms: 1-[1-(3-aminophenyl)-3-tert-butyl-1H-pyrazol-5-yl]-3-phenylurea

Database IDs

• PubChem SID: 160967970; 99443354
• PubChem CID: 10915062

CALCULATED PROPERTIES

JChem

• Acid pKa: 11.552686
• H Acceptors: 3
• H Donor: 3
• LogD (pH = 5.5): 4.3694367
• LogD (pH = 7.4): 4.395375
• Log P: 4.3957453
• Molar Refractivity: 106.6621 cm^3
• Polarizability: 39.59404 Å^3
• Polar Surface Area: 84.97 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.64
• LOG S: -4.25
• Solubility (Water): 1.98e-02 g/l

DETAILS

DrugBank - DB06883

Drug information: experimental