3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide

C14H17IN4O3S — CID 162359049

IUPAC3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)n1nc(I)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C14H17IN4O3S/c1-8(2)19-10-4-9(5-16-11(10)12(15)18-19)13(20)17-14(3)6-23(21,22)7-14/h4-5,8H,6-7H2,1-3H3,(H,17,20)
InChIKeyAIIGLAKKRLDYQI-UHFFFAOYSA-N
MW448.29 g/mol
LogP1.53
Rot. Bonds3

About 3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide

3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359049) has the molecular formula C14H17IN4O3S and a molecular weight of 448.29 g/mol. Its IUPAC name is 3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound Name3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162359049
Molecular FormulaC14H17IN4O3S
Molecular Weight448.29 g/mol
Exact Mass448.01
IUPAC Name3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCC(C)n1nc(I)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21
InChIInChI=1S/C14H17IN4O3S/c1-8(2)19-10-4-9(5-16-11(10)12(15)18-19)13(20)17-14(3)6-23(21,22)7-14/h4-5,8H,6-7H2,1-3H3,(H,17,20)
InChIKeyAIIGLAKKRLDYQI-UHFFFAOYSA-N
XLogP1.53
TPSA93.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500448.29
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

1-butan-2-yl-3-[3-(difluoromethoxy)phenyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359399
3-[3-(difluoromethoxy)phenyl]-1-[(2R)-2-hydroxypropyl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359235
3-[3-(difluoromethoxy)phenyl]-1-(3,3-dimethylcyclobutyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359274
3-[5-(difluoromethoxy)-2-fluorophenyl]-N-(3-methylthietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide
CID 162358879
2-(3-methyl-1,1-dioxothietan-3-yl)-1-[1-propan-2-yl-3-[5-(trifluoromethoxy)-3-pyridinyl]pyrazolo[4,3-b]pyridin-6-yl]ethanone
CID 163875153
3-[3-(difluoromethoxy)phenyl]-1-[(3S)-3-fluorooxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359083
3-[3-(difluoromethoxy)phenyl]-1-[(3R)-3-fluorooxan-4-yl]-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 162359408
1-[3-[5-(difluoromethoxy)-2-fluorophenyl]-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 163949364
3-[2-fluoro-5-(trifluoromethoxy)phenyl]-1-(2-hydroxy-2-methylpropyl)-N-(3-methyl-1,1-dioxothietan-3-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
CID 166858252
5-hydroxy-N-(3-methyl-1,1-dioxothiolan-3-yl)pyridine-3-carboxamide
CID 63859452
1-[3-(5-cyclobutyloxy-2-fluorophenyl)-1-propan-2-ylpyrazolo[4,3-b]pyridin-6-yl]-2-(3-methyl-1,1-dioxothietan-3-yl)ethanone
CID 163452078
N-(1,1-dihydroxy-3-methylthietan-3-yl)-3-iodo-1-propan-2-yl-4,5,6,7-tetrahydroindazole-6-carboxamide
CID 174238088

Frequently Asked Questions

What is the IUPAC name of 3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of 3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359049) is 3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for 3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for 3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide is CC(C)n1nc(I)c2ncc(C(=O)NC3(C)CS(=O)(=O)C3)cc21.
What is the InChIKey of 3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is AIIGLAKKRLDYQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17IN4O3S/c1-8(2)19-10-4-9(5-16-11(10)12(15)18-19)13(20)17-14(3)6-23(21,22)7-14/h4-5,8H,6-7H2,1-3H3,(H,17,20).
What are the key properties of 3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide?
3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 448.29 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-N-(3-methyl-1,1-dioxothietan-3-yl)-1-propan-2-ylpyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359049), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).