2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone

C22H27N5O4S — CID 163728932

IUPAC2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone
SMILESCn1nccc1-c1nn(C2CCOCC2)c2cc(C(=O)CC3(C)CCS(=O)(=O)C3)cnc12
InChIInChI=1S/C22H27N5O4S/c1-22(6-10-32(29,30)14-22)12-19(28)15-11-18-20(23-13-15)21(17-3-7-24-26(17)2)25-27(18)16-4-8-31-9-5-16/h3,7,11,13,16H,4-6,8-10,12,14H2,1-2H3
InChIKeyLPIGGBJJOCYPRL-UHFFFAOYSA-N
MW457.56 g/mol
LogP2.58
Rot. Bonds5

About 2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone

2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone (PubChem CID 163728932) has the molecular formula C22H27N5O4S and a molecular weight of 457.56 g/mol. Its IUPAC name is 2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone.

Molecular Properties

Compound Name2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone
PubChem CID163728932
Molecular FormulaC22H27N5O4S
Molecular Weight457.56 g/mol
Exact Mass457.18
IUPAC Name2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone
SMILESCn1nccc1-c1nn(C2CCOCC2)c2cc(C(=O)CC3(C)CCS(=O)(=O)C3)cnc12
InChIInChI=1S/C22H27N5O4S/c1-22(6-10-32(29,30)14-22)12-19(28)15-11-18-20(23-13-15)21(17-3-7-24-26(17)2)25-27(18)16-4-8-31-9-5-16/h3,7,11,13,16H,4-6,8-10,12,14H2,1-2H3
InChIKeyLPIGGBJJOCYPRL-UHFFFAOYSA-N
XLogP2.58
TPSA108.97 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.56
LogP ≤ 52.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze 2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone?
The IUPAC name of 2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone (CID 163728932) is 2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone.
What is the SMILES notation for 2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone?
The canonical SMILES for 2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone is Cn1nccc1-c1nn(C2CCOCC2)c2cc(C(=O)CC3(C)CCS(=O)(=O)C3)cnc12.
What is the InChIKey of 2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone?
The InChIKey is LPIGGBJJOCYPRL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N5O4S/c1-22(6-10-32(29,30)14-22)12-19(28)15-11-18-20(23-13-15)21(17-3-7-24-26(17)2)25-27(18)16-4-8-31-9-5-16/h3,7,11,13,16H,4-6,8-10,12,14H2,1-2H3.
What are the key properties of 2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone?
2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone has a molecular weight of 457.56 g/mol, XLogP of 2.58, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-methyl-1,1-dioxothiolan-3-yl)-1-[3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridin-6-yl]ethanone is sourced from PubChem (CID 163728932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).