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

C22H13ClF4N2O2S — CID 59632178

IUPAC2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(F)c(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C22H13ClF4N2O2S/c23-14-3-1-2-4-16(14)29-17(11-20(28-29)22(25,26)27)19-8-7-18(32-19)13-9-12(10-21(30)31)5-6-15(13)24/h1-9,11H,10H2,(H,30,31)
InChIKeyVWPAJEUPRHXERK-UHFFFAOYSA-N
MW480.87 g/mol
LogP6.71
Rot. Bonds5

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

2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid (PubChem CID 59632178) has the molecular formula C22H13ClF4N2O2S and a molecular weight of 480.87 g/mol. Its IUPAC name is 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid.

Molecular Properties

Compound Name2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid
PubChem CID59632178
Molecular FormulaC22H13ClF4N2O2S
Molecular Weight480.87 g/mol
Exact Mass480.03
IUPAC Name2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid
SMILESO=C(O)Cc1ccc(F)c(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C22H13ClF4N2O2S/c23-14-3-1-2-4-16(14)29-17(11-20(28-29)22(25,26)27)19-8-7-18(32-19)13-9-12(10-21(30)31)5-6-15(13)24/h1-9,11H,10H2,(H,30,31)
InChIKeyVWPAJEUPRHXERK-UHFFFAOYSA-N
XLogP6.71
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.87
LogP ≤ 56.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid?
The IUPAC name of 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid (CID 59632178) is 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid.
What is the SMILES notation for 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid?
The canonical SMILES for 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid is O=C(O)Cc1ccc(F)c(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid?
The InChIKey is VWPAJEUPRHXERK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13ClF4N2O2S/c23-14-3-1-2-4-16(14)29-17(11-20(28-29)22(25,26)27)19-8-7-18(32-19)13-9-12(10-21(30)31)5-6-15(13)24/h1-9,11H,10H2,(H,30,31).
What are the key properties of 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid?
2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid has a molecular weight of 480.87 g/mol, XLogP of 6.71, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-4-fluorophenyl]acetic acid is sourced from PubChem (CID 59632178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).