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

C22H14ClF3N2O2S — CID 68655608

IUPAC2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1
InChIInChI=1S/C22H14ClF3N2O2S/c23-15-3-1-2-4-16(15)28-17(12-20(27-28)22(24,25)26)19-10-9-18(31-19)14-7-5-13(6-8-14)11-21(29)30/h1-10,12H,11H2,(H,29,30)
InChIKeyXYHGFIYLXXYIAW-UHFFFAOYSA-N
MW462.88 g/mol
LogP6.57
Rot. Bonds5

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

2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid (PubChem CID 68655608) has the molecular formula C22H14ClF3N2O2S and a molecular weight of 462.88 g/mol. Its IUPAC name is 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid
PubChem CID68655608
Molecular FormulaC22H14ClF3N2O2S
Molecular Weight462.88 g/mol
Exact Mass462.04
IUPAC Name2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid
SMILESO=C(O)Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1
InChIInChI=1S/C22H14ClF3N2O2S/c23-15-3-1-2-4-16(15)28-17(12-20(27-28)22(24,25)26)19-10-9-18(31-19)14-7-5-13(6-8-14)11-21(29)30/h1-10,12H,11H2,(H,29,30)
InChIKeyXYHGFIYLXXYIAW-UHFFFAOYSA-N
XLogP6.57
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500462.88
LogP ≤ 56.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid?
The IUPAC name of 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid (CID 68655608) is 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid?
The canonical SMILES for 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid is O=C(O)Cc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1.
What is the InChIKey of 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid?
The InChIKey is XYHGFIYLXXYIAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H14ClF3N2O2S/c23-15-3-1-2-4-16(15)28-17(12-20(27-28)22(24,25)26)19-10-9-18(31-19)14-7-5-13(6-8-14)11-21(29)30/h1-10,12H,11H2,(H,29,30).
What are the key properties of 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid?
2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid has a molecular weight of 462.88 g/mol, XLogP of 6.57, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]acetic acid is sourced from PubChem (CID 68655608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).