4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid

C22H16F3N3O3 — CID 29096322

IUPAC4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESCOc1ccccc1-c1cc(C(F)(F)F)c2c(C)nn(-c3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C22H16F3N3O3/c1-12-19-16(22(23,24)25)11-17(15-5-3-4-6-18(15)31-2)26-20(19)28(27-12)14-9-7-13(8-10-14)21(29)30/h3-11H,1-2H3,(H,29,30)
InChIKeyXVPRIZYOQICAAM-UHFFFAOYSA-N
MW427.38 g/mol
LogP5.12
Rot. Bonds4

About 4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid

4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid (PubChem CID 29096322) has the molecular formula C22H16F3N3O3 and a molecular weight of 427.38 g/mol. Its IUPAC name is 4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid
PubChem CID29096322
Molecular FormulaC22H16F3N3O3
Molecular Weight427.38 g/mol
Exact Mass427.11
IUPAC Name4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESCOc1ccccc1-c1cc(C(F)(F)F)c2c(C)nn(-c3ccc(C(=O)O)cc3)c2n1
InChIInChI=1S/C22H16F3N3O3/c1-12-19-16(22(23,24)25)11-17(15-5-3-4-6-18(15)31-2)26-20(19)28(27-12)14-9-7-13(8-10-14)21(29)30/h3-11H,1-2H3,(H,29,30)
InChIKeyXVPRIZYOQICAAM-UHFFFAOYSA-N
XLogP5.12
TPSA77.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.38
LogP ≤ 55.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid (CID 29096322) is 4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid is COc1ccccc1-c1cc(C(F)(F)F)c2c(C)nn(-c3ccc(C(=O)O)cc3)c2n1.
What is the InChIKey of 4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The InChIKey is XVPRIZYOQICAAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16F3N3O3/c1-12-19-16(22(23,24)25)11-17(15-5-3-4-6-18(15)31-2)26-20(19)28(27-12)14-9-7-13(8-10-14)21(29)30/h3-11H,1-2H3,(H,29,30).
What are the key properties of 4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid has a molecular weight of 427.38 g/mol, XLogP of 5.12, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(2-methoxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 29096322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).