3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

C26H18F3N3O — CID 3541466

IUPAC3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCOc1ccc(-c2nn(-c3ccccc3)c3nc(-c4ccccc4)cc(C(F)(F)F)c23)cc1
InChIInChI=1S/C26H18F3N3O/c1-33-20-14-12-18(13-15-20)24-23-21(26(27,28)29)16-22(17-8-4-2-5-9-17)30-25(23)32(31-24)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyAUKPPKMXJIXSHL-UHFFFAOYSA-N
MW445.44 g/mol
LogP6.78
Rot. Bonds4

About 3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (PubChem CID 3541466) has the molecular formula C26H18F3N3O and a molecular weight of 445.44 g/mol. Its IUPAC name is 3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
PubChem CID3541466
Molecular FormulaC26H18F3N3O
Molecular Weight445.44 g/mol
Exact Mass445.14
IUPAC Name3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCOc1ccc(-c2nn(-c3ccccc3)c3nc(-c4ccccc4)cc(C(F)(F)F)c23)cc1
InChIInChI=1S/C26H18F3N3O/c1-33-20-14-12-18(13-15-20)24-23-21(26(27,28)29)16-22(17-8-4-2-5-9-17)30-25(23)32(31-24)19-10-6-3-7-11-19/h2-16H,1H3
InChIKeyAUKPPKMXJIXSHL-UHFFFAOYSA-N
XLogP6.78
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500445.44
LogP ≤ 56.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The IUPAC name of 3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (CID 3541466) is 3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The canonical SMILES for 3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is COc1ccc(-c2nn(-c3ccccc3)c3nc(-c4ccccc4)cc(C(F)(F)F)c23)cc1.
What is the InChIKey of 3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The InChIKey is AUKPPKMXJIXSHL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H18F3N3O/c1-33-20-14-12-18(13-15-20)24-23-21(26(27,28)29)16-22(17-8-4-2-5-9-17)30-25(23)32(31-24)19-10-6-3-7-11-19/h2-16H,1H3.
What are the key properties of 3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine has a molecular weight of 445.44 g/mol, XLogP of 6.78, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methoxyphenyl)-1,6-diphenyl-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 3541466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).