(2E)-3-[3-(5-chlorothiophen-2-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid

• ChemBase ID: 264297
• Molecular Formular: C16H11ClN2O2S
• Molecular Mass: 330.78874
• Monoisotopic Mass: 330.02297628
• SMILES: n1c(c(cn1c1ccccc1)/C=C/C(=O)O)c1sc(cc1)Cl
• Canonical SMILES: OC(=O)/C=C/c1cn(nc1c1ccc(s1)Cl)c1ccccc1
• InChI: InChI=1S/C16H11ClN2O2S/c17-14-8-7-13(22-14)16-11(6-9-15(20)21)10-19(18-16)12-4-2-1-3-5-12/h1-10H,(H,20,21)/b9-6+
• InChIKey: FIFNKYABEMUIAF-RMKNXTFCSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (2E)-3-[3-(5-chlorothiophen-2-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid
• IUPAC Traditional name: (2E)-3-[3-(5-chlorothiophen-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoic acid
• Synonyms: (2E)-3-[3-(5-chlorothiophen-2-yl)-1-phenyl-1H-pyrazol-4-yl]prop-2-enoic acid

Database IDs

• MDL Number: MFCD06353556
• PubChem SID: 164320207
• PubChem CID: 2473228

CALCULATED PROPERTIES

• Acid pKa: 4.021197
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.3127253
• LogD (pH = 7.4): 1.6552049
• Log P: 4.8021693
• Molar Refractivity: 87.0404 cm^3
• Polarizability: 34.810493 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 200 - 202°C
• Hydrophobicity(logP): 5.014

Product Information

• Purity: 95%