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

C23H16ClF3N2O2S — CID 59632236

IUPAC3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1
InChIInChI=1S/C23H16ClF3N2O2S/c24-16-3-1-2-4-17(16)29-18(13-21(28-29)23(25,26)27)20-11-10-19(32-20)15-8-5-14(6-9-15)7-12-22(30)31/h1-6,8-11,13H,7,12H2,(H,30,31)
InChIKeyVYHGARNCWGLKII-UHFFFAOYSA-N
MW476.91 g/mol
LogP6.96
Rot. Bonds6

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

3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid (PubChem CID 59632236) has the molecular formula C23H16ClF3N2O2S and a molecular weight of 476.91 g/mol. Its IUPAC name is 3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid
PubChem CID59632236
Molecular FormulaC23H16ClF3N2O2S
Molecular Weight476.91 g/mol
Exact Mass476.06
IUPAC Name3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1
InChIInChI=1S/C23H16ClF3N2O2S/c24-16-3-1-2-4-17(16)29-18(13-21(28-29)23(25,26)27)20-11-10-19(32-20)15-8-5-14(6-9-15)7-12-22(30)31/h1-6,8-11,13H,7,12H2,(H,30,31)
InChIKeyVYHGARNCWGLKII-UHFFFAOYSA-N
XLogP6.96
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.91
LogP ≤ 56.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid (CID 59632236) is 3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid is O=C(O)CCc1ccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)cc1.
What is the InChIKey of 3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid?
The InChIKey is VYHGARNCWGLKII-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O2S/c24-16-3-1-2-4-17(16)29-18(13-21(28-29)23(25,26)27)20-11-10-19(32-20)15-8-5-14(6-9-15)7-12-22(30)31/h1-6,8-11,13H,7,12H2,(H,30,31).
What are the key properties of 3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid?
3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid has a molecular weight of 476.91 g/mol, XLogP of 6.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 59632236), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).