methyl 4-amino-3-(1,3-benzothiazol-2-yl)-1-phenyl-1H-pyrazole-5-carboxylate

• ChemBase ID: 249924
• Molecular Formular: C18H14N4O2S
• Molecular Mass: 350.39436
• Monoisotopic Mass: 350.08374671
• SMILES: c1(c(c(n(n1)c1ccccc1)C(=O)OC)N)c1nc2c(s1)cccc2
• Canonical SMILES: COC(=O)c1c(N)c(nn1c1ccccc1)c1nc2c(s1)cccc2
• InChI: InChI=1S/C18H14N4O2S/c1-24-18(23)16-14(19)15(21-22(16)11-7-3-2-4-8-11)17-20-12-9-5-6-10-13(12)25-17/h2-10H,19H2,1H3
• InChIKey: RKIRWFPBEHEELS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06660843
• PubChem SID: 164305834
• PubChem CID: 4962791

CALCULATED PROPERTIES

• Acid pKa: 18.350866
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 4.3544555
• LogD (pH = 7.4): 4.354463
• Log P: 4.354463
• Molar Refractivity: 106.8232 cm^3
• Polarizability: 38.576187 Å^3
• Polar Surface Area: 83.03 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%