N-(4-acetylphenyl)-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide

• ChemBase ID: 4610
• Molecular Formular: C18H14ClN3O4
• Molecular Mass: 371.77446
• Monoisotopic Mass: 371.06728362
• SMILES: O=C(C)c1ccc(cc1)NC(=O)c1cn[nH]c1c1cc(Cl)c(O)cc1O
• Canonical SMILES: O=C(c1cn[nH]c1c1cc(Cl)c(cc1O)O)Nc1ccc(cc1)C(=O)C
• InChI: InChI=1S/C18H14ClN3O4/c1-9(23)10-2-4-11(5-3-10)21-18(26)13-8-20-22-17(13)12-6-14(19)16(25)7-15(12)24/h2-8,24-25H,1H3,(H,20,22)(H,21,26)
• InChIKey: BTTFXKUTBNGQTP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(4-acetylphenyl)-5-(5-chloro-2,4-dihydroxyphenyl)-1H-pyrazole-4-carboxamide
• IUPAC Traditional name: N-(4-acetylphenyl)-3-(5-chloro-2,4-dihydroxyphenyl)-2H-pyrazole-4-carboxamide
• Synonyms: N-(4-ACETYLPHENYL)-5-(5-CHLORO-2,4-DIHYDROXYPHENYL)-1H-PYRAZOLE-4-CARBOXAMIDE

Database IDs

• PubChem SID: 160968042; 99443427
• PubChem CID: 5327103

CALCULATED PROPERTIES

JChem

• Acid pKa: 7.52771
• H Acceptors: 5
• H Donor: 4
• LogD (pH = 5.5): 2.4870665
• LogD (pH = 7.4): 2.23492
• Log P: 2.4911027
• Molar Refractivity: 99.462 cm^3
• Polarizability: 37.54799 Å^3
• Polar Surface Area: 115.31 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

ALOGPS 2.1

• Log P: 3.35
• LOG S: -4.11
• Solubility (Water): 2.86e-02 g/l

DETAILS

DrugBank - DB06956

Drug information: experimental