methyl 4-amino-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-phenyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 249925
• Molecular Formular: C20H15ClN4O2S
• Molecular Mass: 410.8767
• Monoisotopic Mass: 410.06042442
• SMILES: c1(n(nc(c1N)c1nc(cs1)c1ccc(cc1)Cl)c1ccccc1)C(=O)OC
• Canonical SMILES: COC(=O)c1c(N)c(nn1c1ccccc1)c1scc(n1)c1ccc(cc1)Cl
• InChI: InChI=1S/C20H15ClN4O2S/c1-27-20(26)18-16(22)17(24-25(18)14-5-3-2-4-6-14)19-23-15(11-28-19)12-7-9-13(21)10-8-12/h2-11H,22H2,1H3
• InChIKey: ZAOLWNRVIJGJCY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 4-amino-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-phenyl-1H-pyrazole-5-carboxylate
• IUPAC Traditional name: methyl 4-amino-5-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-phenylpyrazole-3-carboxylate
• Synonyms: methyl 4-amino-3-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-1-phenyl-1H-pyrazole-5-carboxylate

Database IDs

• MDL Number: MFCD06660844
• PubChem SID: 164305835
• PubChem CID: 4962792

CALCULATED PROPERTIES

• Acid pKa: 18.35173
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 5.5101476
• LogD (pH = 7.4): 5.51015
• Log P: 5.51015
• Molar Refractivity: 120.5299 cm^3
• Polarizability: 43.85973 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: false

PROPERTIES

Product Information

• Purity: 95%