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

C21H12ClF3N2O2S — CID 59632362

IUPAC3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C21H12ClF3N2O2S/c22-14-6-1-2-7-15(14)27-16(11-19(26-27)21(23,24)25)18-9-8-17(30-18)12-4-3-5-13(10-12)20(28)29/h1-11H,(H,28,29)
InChIKeyVBTDKKFDULFVAU-UHFFFAOYSA-N
MW448.85 g/mol
LogP6.64
Rot. Bonds4

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

3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid (PubChem CID 59632362) has the molecular formula C21H12ClF3N2O2S and a molecular weight of 448.85 g/mol. Its IUPAC name is 3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid.

Molecular Properties

Compound Name3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid
PubChem CID59632362
Molecular FormulaC21H12ClF3N2O2S
Molecular Weight448.85 g/mol
Exact Mass448.03
IUPAC Name3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid
SMILESO=C(O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C21H12ClF3N2O2S/c22-14-6-1-2-7-15(14)27-16(11-19(26-27)21(23,24)25)18-9-8-17(30-18)12-4-3-5-13(10-12)20(28)29/h1-11H,(H,28,29)
InChIKeyVBTDKKFDULFVAU-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 3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid?
The IUPAC name of 3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid (CID 59632362) is 3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid.
What is the SMILES notation for 3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid?
The canonical SMILES for 3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid is O=C(O)c1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of 3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid?
The InChIKey is VBTDKKFDULFVAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H12ClF3N2O2S/c22-14-6-1-2-7-15(14)27-16(11-19(26-27)21(23,24)25)18-9-8-17(30-18)12-4-3-5-13(10-12)20(28)29/h1-11H,(H,28,29).
What are the key properties of 3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid?
3-[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 3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]benzoic acid is sourced from PubChem (CID 59632362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).