1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide

C24H22N6OS — CID 26956282

IUPAC1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1ncc2cc(NC(=O)c3cn(Cc4ccccc4)nc3-c3cccs3)cnc21
InChIInChI=1S/C24H22N6OS/c1-16(2)30-23-18(12-26-30)11-19(13-25-23)27-24(31)20-15-29(14-17-7-4-3-5-8-17)28-22(20)21-9-6-10-32-21/h3-13,15-16H,14H2,1-2H3,(H,27,31)
InChIKeyYZJAJZPLQCWTQY-UHFFFAOYSA-N
MW442.55 g/mol
LogP5.24
Rot. Bonds6

About 1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide

1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide (PubChem CID 26956282) has the molecular formula C24H22N6OS and a molecular weight of 442.55 g/mol. Its IUPAC name is 1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide.

Molecular Properties

Compound Name1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide
PubChem CID26956282
Molecular FormulaC24H22N6OS
Molecular Weight442.55 g/mol
Exact Mass442.16
IUPAC Name1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide
SMILESCC(C)n1ncc2cc(NC(=O)c3cn(Cc4ccccc4)nc3-c3cccs3)cnc21
InChIInChI=1S/C24H22N6OS/c1-16(2)30-23-18(12-26-30)11-19(13-25-23)27-24(31)20-15-29(14-17-7-4-3-5-8-17)28-22(20)21-9-6-10-32-21/h3-13,15-16H,14H2,1-2H3,(H,27,31)
InChIKeyYZJAJZPLQCWTQY-UHFFFAOYSA-N
XLogP5.24
TPSA77.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500442.55
LogP ≤ 55.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The IUPAC name of 1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide (CID 26956282) is 1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide.
What is the SMILES notation for 1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The canonical SMILES for 1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide is CC(C)n1ncc2cc(NC(=O)c3cn(Cc4ccccc4)nc3-c3cccs3)cnc21.
What is the InChIKey of 1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide?
The InChIKey is YZJAJZPLQCWTQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H22N6OS/c1-16(2)30-23-18(12-26-30)11-19(13-25-23)27-24(31)20-15-29(14-17-7-4-3-5-8-17)28-22(20)21-9-6-10-32-21/h3-13,15-16H,14H2,1-2H3,(H,27,31).
What are the key properties of 1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide?
1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide has a molecular weight of 442.55 g/mol, XLogP of 5.24, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-N-(1-propan-2-ylpyrazolo[3,4-b]pyridin-5-yl)-3-thiophen-2-ylpyrazole-4-carboxamide is sourced from PubChem (CID 26956282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).