1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

C20H16F3N3OS — CID 29090861

IUPAC1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCOc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(C)s4)nc32)cc1
InChIInChI=1S/C20H16F3N3OS/c1-11-4-9-17(28-11)16-10-15(20(21,22)23)18-12(2)25-26(19(18)24-16)13-5-7-14(27-3)8-6-13/h4-10H,1-3H3
InChIKeyBACGZQJHAJABLM-UHFFFAOYSA-N
MW403.43 g/mol
LogP5.79
Rot. Bonds3

About 1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine

1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (PubChem CID 29090861) has the molecular formula C20H16F3N3OS and a molecular weight of 403.43 g/mol. Its IUPAC name is 1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.

Molecular Properties

Compound Name1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
PubChem CID29090861
Molecular FormulaC20H16F3N3OS
Molecular Weight403.43 g/mol
Exact Mass403.10
IUPAC Name1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine
SMILESCOc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(C)s4)nc32)cc1
InChIInChI=1S/C20H16F3N3OS/c1-11-4-9-17(28-11)16-10-15(20(21,22)23)18-12(2)25-26(19(18)24-16)13-5-7-14(27-3)8-6-13/h4-10H,1-3H3
InChIKeyBACGZQJHAJABLM-UHFFFAOYSA-N
XLogP5.79
TPSA39.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500403.43
LogP ≤ 55.79
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The IUPAC name of 1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine (CID 29090861) is 1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine.
What is the SMILES notation for 1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The canonical SMILES for 1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is COc1ccc(-n2nc(C)c3c(C(F)(F)F)cc(-c4ccc(C)s4)nc32)cc1.
What is the InChIKey of 1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
The InChIKey is BACGZQJHAJABLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16F3N3OS/c1-11-4-9-17(28-11)16-10-15(20(21,22)23)18-12(2)25-26(19(18)24-16)13-5-7-14(27-3)8-6-13/h4-10H,1-3H3.
What are the key properties of 1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine?
1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine has a molecular weight of 403.43 g/mol, XLogP of 5.79, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methoxyphenyl)-3-methyl-6-(5-methylthiophen-2-yl)-4-(trifluoromethyl)pyrazolo[5,4-b]pyridine is sourced from PubChem (CID 29090861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).