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

C23H16ClF3N2O2S — CID 68656296

IUPAC4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1-thiophen-2-ylethyl)benzoic acid
SMILESCC(c1cccs1)c1cc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)ccc1C(=O)O
InChIInChI=1S/C23H16ClF3N2O2S/c1-13(20-7-4-10-32-20)16-11-14(8-9-15(16)22(30)31)19-12-21(23(25,26)27)28-29(19)18-6-3-2-5-17(18)24/h2-13H,1H3,(H,30,31)
InChIKeyYGOXIMZWQVKRJN-UHFFFAOYSA-N
MW476.91 g/mol
LogP7.12
Rot. Bonds5

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

4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1-thiophen-2-ylethyl)benzoic acid (PubChem CID 68656296) has the molecular formula C23H16ClF3N2O2S and a molecular weight of 476.91 g/mol. Its IUPAC name is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1-thiophen-2-ylethyl)benzoic acid.

Molecular Properties

Compound Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1-thiophen-2-ylethyl)benzoic acid
PubChem CID68656296
Molecular FormulaC23H16ClF3N2O2S
Molecular Weight476.91 g/mol
Exact Mass476.06
IUPAC Name4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1-thiophen-2-ylethyl)benzoic acid
SMILESCC(c1cccs1)c1cc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)ccc1C(=O)O
InChIInChI=1S/C23H16ClF3N2O2S/c1-13(20-7-4-10-32-20)16-11-14(8-9-15(16)22(30)31)19-12-21(23(25,26)27)28-29(19)18-6-3-2-5-17(18)24/h2-13H,1H3,(H,30,31)
InChIKeyYGOXIMZWQVKRJN-UHFFFAOYSA-N
XLogP7.12
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.91
LogP ≤ 57.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
CID 86763278
4-[1-[2-Chloro-6-(trifluoromethyl)benzoyl]-5-methylthieno[3,2-c]pyrazol-3-yl]-3-fluorobenzoic acid
CID 90466428
4-[1-(2-Chloro-6-methylbenzoyl)-5-methylthieno[3,2-c]pyrazol-3-yl]benzoic acid
CID 90466722
US10196354, Example 22C
CID 118274978
US10196354, Example 23F
CID 118274982
3-[5-[1-(2-Chlorophenyl)-3-(2-hydroxypropan-2-yl)pyrazol-5-yl]thiophen-2-yl]-5-fluorobenzoic acid
CID 59631657
2-[3-[5-[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]phenyl]propan-2-ol
CID 59631666
3-Methylsulfanylpropyl 4-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]benzoate
CID 59631930
(E)-3-[4-[5-[2-(2-chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]phenyl]prop-2-enoic acid
CID 59632133
2-[3-[5-[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid
CID 59632178
2-[4-[5-[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]phenyl]propan-2-ol
CID 59632191
3-[4-[5-[2-(2-Chlorophenyl)-5-(trifluoromethyl)pyrazol-3-yl]thiophen-2-yl]phenyl]propanoic acid
CID 59632236

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1-thiophen-2-ylethyl)benzoic acid?
The IUPAC name of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1-thiophen-2-ylethyl)benzoic acid (CID 68656296) is 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1-thiophen-2-ylethyl)benzoic acid.
What is the SMILES notation for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1-thiophen-2-ylethyl)benzoic acid?
The canonical SMILES for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1-thiophen-2-ylethyl)benzoic acid is CC(c1cccs1)c1cc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)ccc1C(=O)O.
What is the InChIKey of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1-thiophen-2-ylethyl)benzoic acid?
The InChIKey is YGOXIMZWQVKRJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O2S/c1-13(20-7-4-10-32-20)16-11-14(8-9-15(16)22(30)31)19-12-21(23(25,26)27)28-29(19)18-6-3-2-5-17(18)24/h2-13H,1H3,(H,30,31).
What are the key properties of 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1-thiophen-2-ylethyl)benzoic acid?
4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1-thiophen-2-ylethyl)benzoic acid has a molecular weight of 476.91 g/mol, XLogP of 7.12, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]-2-(1-thiophen-2-ylethyl)benzoic acid is sourced from PubChem (CID 68656296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).