4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid

C21H12ClF3N2O2S — CID 59633144

IUPAC4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1
InChIInChI=1S/C21H12ClF3N2O2S/c22-14-3-1-2-4-15(14)27-16(11-19(26-27)21(23,24)25)18-10-9-17(30-18)12-5-7-13(8-6-12)20(28)29/h1-11H,(H,28,29)
InChIKeyBNCFCEGUAUKMFR-UHFFFAOYSA-N
MW448.85 g/mol
LogP6.64
Rot. Bonds4

About 4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid

4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid (PubChem CID 59633144) has the molecular formula C21H12ClF3N2O2S and a molecular weight of 448.85 g/mol. Its IUPAC name is 4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid
PubChem CID59633144
Molecular FormulaC21H12ClF3N2O2S
Molecular Weight448.85 g/mol
Exact Mass448.03
IUPAC Name4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid
SMILESO=C(O)c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1
InChIInChI=1S/C21H12ClF3N2O2S/c22-14-3-1-2-4-15(14)27-16(11-19(26-27)21(23,24)25)18-10-9-17(30-18)12-5-7-13(8-6-12)20(28)29/h1-11H,(H,28,29)
InChIKeyBNCFCEGUAUKMFR-UHFFFAOYSA-N
XLogP6.64
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500448.85
LogP ≤ 56.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid?
The IUPAC name of 4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid (CID 59633144) is 4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid is O=C(O)c1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1.
What is the InChIKey of 4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid?
The InChIKey is BNCFCEGUAUKMFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N2O2S/c22-14-3-1-2-4-15(14)27-16(11-19(26-27)21(23,24)25)18-10-9-17(30-18)12-5-7-13(8-6-12)20(28)29/h1-11H,(H,28,29).
What are the key properties of 4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid?
4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid has a molecular weight of 448.85 g/mol, XLogP of 6.64, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 59633144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).