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

C23H16ClF3N2O2S — CID 59632831

IUPAC3-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C23H16ClF3N2O2S/c24-16-6-1-2-7-17(16)29-18(13-21(28-29)23(25,26)27)20-10-9-19(32-20)15-5-3-4-14(12-15)8-11-22(30)31/h1-7,9-10,12-13H,8,11H2,(H,30,31)
InChIKeyWPQHKQDWWUJECZ-UHFFFAOYSA-N
MW476.91 g/mol
LogP6.96
Rot. Bonds6

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

3-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid (PubChem CID 59632831) has the molecular formula C23H16ClF3N2O2S and a molecular weight of 476.91 g/mol. Its IUPAC name is 3-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid
PubChem CID59632831
Molecular FormulaC23H16ClF3N2O2S
Molecular Weight476.91 g/mol
Exact Mass476.06
IUPAC Name3-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid
SMILESO=C(O)CCc1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C23H16ClF3N2O2S/c24-16-6-1-2-7-17(16)29-18(13-21(28-29)23(25,26)27)20-10-9-19(32-20)15-5-3-4-14(12-15)8-11-22(30)31/h1-7,9-10,12-13H,8,11H2,(H,30,31)
InChIKeyWPQHKQDWWUJECZ-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-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid?
The IUPAC name of 3-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid (CID 59632831) is 3-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid.
What is the SMILES notation for 3-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid?
The canonical SMILES for 3-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid is O=C(O)CCc1cccc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of 3-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid?
The InChIKey is WPQHKQDWWUJECZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H16ClF3N2O2S/c24-16-6-1-2-7-17(16)29-18(13-21(28-29)23(25,26)27)20-10-9-19(32-20)15-5-3-4-14(12-15)8-11-22(30)31/h1-7,9-10,12-13H,8,11H2,(H,30,31).
What are the key properties of 3-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid?
3-[3-[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-[3-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]phenyl]propanoic acid is sourced from PubChem (CID 59632831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).