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

C21H13ClF3N3O2S — CID 59633133

IUPAC2-[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cncc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C21H13ClF3N3O2S/c22-14-3-1-2-4-15(14)28-16(9-19(27-28)21(23,24)25)18-6-5-17(31-18)13-7-12(8-20(29)30)10-26-11-13/h1-7,9-11H,8H2,(H,29,30)
InChIKeyUZGMGKWHDZRURL-UHFFFAOYSA-N
MW463.87 g/mol
LogP5.96
Rot. Bonds5

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

2-[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl]acetic acid (PubChem CID 59633133) has the molecular formula C21H13ClF3N3O2S and a molecular weight of 463.87 g/mol. Its IUPAC name is 2-[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl]acetic acid.

Molecular Properties

Compound Name2-[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl]acetic acid
PubChem CID59633133
Molecular FormulaC21H13ClF3N3O2S
Molecular Weight463.87 g/mol
Exact Mass463.04
IUPAC Name2-[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl]acetic acid
SMILESO=C(O)Cc1cncc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1
InChIInChI=1S/C21H13ClF3N3O2S/c22-14-3-1-2-4-15(14)28-16(9-19(27-28)21(23,24)25)18-6-5-17(31-18)13-7-12(8-20(29)30)10-26-11-13/h1-7,9-11H,8H2,(H,29,30)
InChIKeyUZGMGKWHDZRURL-UHFFFAOYSA-N
XLogP5.96
TPSA68.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.87
LogP ≤ 55.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl]acetic acid?
The IUPAC name of 2-[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl]acetic acid (CID 59633133) is 2-[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl]acetic acid.
What is the SMILES notation for 2-[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl]acetic acid?
The canonical SMILES for 2-[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl]acetic acid is O=C(O)Cc1cncc(-c2ccc(-c3cc(C(F)(F)F)nn3-c3ccccc3Cl)s2)c1.
What is the InChIKey of 2-[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl]acetic acid?
The InChIKey is UZGMGKWHDZRURL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13ClF3N3O2S/c22-14-3-1-2-4-15(14)28-16(9-19(27-28)21(23,24)25)18-6-5-17(31-18)13-7-12(8-20(29)30)10-26-11-13/h1-7,9-11H,8H2,(H,29,30).
What are the key properties of 2-[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl]acetic acid?
2-[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl]acetic acid has a molecular weight of 463.87 g/mol, XLogP of 5.96, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[5-[1-(2-chlorophenyl)-3-(trifluoromethyl)pyrazol-5-yl]thiophen-2-yl]-3-pyridinyl]acetic acid is sourced from PubChem (CID 59633133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).