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

C23H16ClF3N2O2S — CID 59633213

IUPAC2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)ccc1-c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)s1
InChIInChI=1S/C23H16ClF3N2O2S/c1-13-10-14(11-22(30)31)6-7-15(13)19-8-9-20(32-19)18-12-21(23(25,26)27)28-29(18)17-5-3-2-4-16(17)24/h2-10,12H,11H2,1H3,(H,30,31)
InChIKeyYOSCAAQPZWOKKA-UHFFFAOYSA-N
MW476.91 g/mol
LogP6.88
Rot. Bonds5

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

2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-methylphenyl]acetic acid (PubChem CID 59633213) has the molecular formula C23H16ClF3N2O2S and a molecular weight of 476.91 g/mol. Its IUPAC name is 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-methylphenyl]acetic acid.

Molecular Properties

Compound Name2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-methylphenyl]acetic acid
PubChem CID59633213
Molecular FormulaC23H16ClF3N2O2S
Molecular Weight476.91 g/mol
Exact Mass476.06
IUPAC Name2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-methylphenyl]acetic acid
SMILESCc1cc(CC(=O)O)ccc1-c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)s1
InChIInChI=1S/C23H16ClF3N2O2S/c1-13-10-14(11-22(30)31)6-7-15(13)19-8-9-20(32-19)18-12-21(23(25,26)27)28-29(18)17-5-3-2-4-16(17)24/h2-10,12H,11H2,1H3,(H,30,31)
InChIKeyYOSCAAQPZWOKKA-UHFFFAOYSA-N
XLogP6.88
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 ≤ 56.88
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]-3-methylphenyl]acetic acid?
The IUPAC name of 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-methylphenyl]acetic acid (CID 59633213) is 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-methylphenyl]acetic acid.
What is the SMILES notation for 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-methylphenyl]acetic acid?
The canonical SMILES for 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-methylphenyl]acetic acid is Cc1cc(CC(=O)O)ccc1-c1ccc(-c2cc(C(F)(F)F)nn2-c2ccccc2Cl)s1.
What is the InChIKey of 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-methylphenyl]acetic acid?
The InChIKey is YOSCAAQPZWOKKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O2S/c1-13-10-14(11-22(30)31)6-7-15(13)19-8-9-20(32-19)18-12-21(23(25,26)27)28-29(18)17-5-3-2-4-16(17)24/h2-10,12H,11H2,1H3,(H,30,31).
What are the key properties of 2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-methylphenyl]acetic acid?
2-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-methylphenyl]acetic acid has a molecular weight of 476.91 g/mol, XLogP of 6.88, 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]-3-methylphenyl]acetic acid is sourced from PubChem (CID 59633213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).