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

C21H14F3N3O3 — CID 135636204

IUPAC4-[6-(4-hydroxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(O)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H14F3N3O3/c1-11-18-16(21(22,23)24)10-17(12-4-8-15(28)9-5-12)25-19(18)27(26-11)14-6-2-13(3-7-14)20(29)30/h2-10,28H,1H3,(H,29,30)
InChIKeyIRSKAGQZHPMSOW-UHFFFAOYSA-N
MW413.36 g/mol
LogP4.82
Rot. Bonds3

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

4-[6-(4-hydroxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid (PubChem CID 135636204) has the molecular formula C21H14F3N3O3 and a molecular weight of 413.36 g/mol. Its IUPAC name is 4-[6-(4-hydroxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid.

Molecular Properties

Compound Name4-[6-(4-hydroxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid
PubChem CID135636204
Molecular FormulaC21H14F3N3O3
Molecular Weight413.36 g/mol
Exact Mass413.10
IUPAC Name4-[6-(4-hydroxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid
SMILESCc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(O)cc3)cc(C(F)(F)F)c12
InChIInChI=1S/C21H14F3N3O3/c1-11-18-16(21(22,23)24)10-17(12-4-8-15(28)9-5-12)25-19(18)27(26-11)14-6-2-13(3-7-14)20(29)30/h2-10,28H,1H3,(H,29,30)
InChIKeyIRSKAGQZHPMSOW-UHFFFAOYSA-N
XLogP4.82
TPSA88.24 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.36
LogP ≤ 54.82
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[6-(4-hydroxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The IUPAC name of 4-[6-(4-hydroxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid (CID 135636204) is 4-[6-(4-hydroxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid.
What is the SMILES notation for 4-[6-(4-hydroxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The canonical SMILES for 4-[6-(4-hydroxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid is Cc1nn(-c2ccc(C(=O)O)cc2)c2nc(-c3ccc(O)cc3)cc(C(F)(F)F)c12.
What is the InChIKey of 4-[6-(4-hydroxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
The InChIKey is IRSKAGQZHPMSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F3N3O3/c1-11-18-16(21(22,23)24)10-17(12-4-8-15(28)9-5-12)25-19(18)27(26-11)14-6-2-13(3-7-14)20(29)30/h2-10,28H,1H3,(H,29,30).
What are the key properties of 4-[6-(4-hydroxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid?
4-[6-(4-hydroxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid has a molecular weight of 413.36 g/mol, XLogP of 4.82, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[6-(4-hydroxyphenyl)-3-methyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridin-1-yl]benzoic acid is sourced from PubChem (CID 135636204), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).