N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide

C17H19N5O3S — CID 139000620

IUPACN-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc2cc[nH]c2n1
InChIInChI=1S/C17H19N5O3S/c1-10-15(11(2)22(21-10)13-6-8-26(24,25)9-13)20-17(23)14-4-3-12-5-7-18-16(12)19-14/h3-5,7,13H,6,8-9H2,1-2H3,(H,18,19)(H,20,23)
InChIKeyFYZNYIIXQFOZRI-UHFFFAOYSA-N
MW373.44 g/mol
LogP1.99
Rot. Bonds3

About N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide

N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide (PubChem CID 139000620) has the molecular formula C17H19N5O3S and a molecular weight of 373.44 g/mol. Its IUPAC name is N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
PubChem CID139000620
Molecular FormulaC17H19N5O3S
Molecular Weight373.44 g/mol
Exact Mass373.12
IUPAC NameN-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide
SMILESCc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc2cc[nH]c2n1
InChIInChI=1S/C17H19N5O3S/c1-10-15(11(2)22(21-10)13-6-8-26(24,25)9-13)20-17(23)14-4-3-12-5-7-18-16(12)19-14/h3-5,7,13H,6,8-9H2,1-2H3,(H,18,19)(H,20,23)
InChIKeyFYZNYIIXQFOZRI-UHFFFAOYSA-N
XLogP1.99
TPSA109.74 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.44
LogP ≤ 51.99
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-3,5-dimethyl-1,2-oxazole-4-carboxamide
CID 134707428
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1-methyl-6-oxopyridine-3-carboxamide
CID 134710259
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-hydroxy-5-(prop-2-enoylamino)benzamide
CID 166412424
3-[3-pentyl-5-(1H-pyrrolo[2,3-b]pyridin-6-yl)-1,2,4-triazol-1-yl]thiolane 1,1-dioxide
CID 162630320
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-[(prop-2-enoylamino)methyl]benzamide
CID 166422230
N-[1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazol-4-yl]formamide
CID 99977007
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-2-(3-methoxyphenyl)sulfanylacetamide
CID 134705733
N-(2,6-difluorophenyl)-1-(1,1-dioxothiolan-3-yl)-5-methylpyrazole-3-carboxamide
CID 110390869
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-6,7-dihydro-4H-thieno[3,2-c]pyridine-5-carboxamide
CID 127414110
1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethyl-N-[5-(2-methylpropyl)-1H-1,2,4-triazol-3-yl]pyrazole-4-carboxamide
CID 99807130
1-[(3S)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-sulfonyl chloride
CID 98116238
N-cyclooctyl-1-[(3R)-1,1-dioxothiolan-3-yl]-3,5-dimethylpyrazole-4-carboxamide
CID 95860170

Frequently Asked Questions

What is the IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The IUPAC name of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide (CID 139000620) is N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The canonical SMILES for N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide is Cc1nn(C2CCS(=O)(=O)C2)c(C)c1NC(=O)c1ccc2cc[nH]c2n1.
What is the InChIKey of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
The InChIKey is FYZNYIIXQFOZRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N5O3S/c1-10-15(11(2)22(21-10)13-6-8-26(24,25)9-13)20-17(23)14-4-3-12-5-7-18-16(12)19-14/h3-5,7,13H,6,8-9H2,1-2H3,(H,18,19)(H,20,23).
What are the key properties of N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide?
N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide has a molecular weight of 373.44 g/mol, XLogP of 1.99, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-(1,1-dioxothiolan-3-yl)-3,5-dimethylpyrazol-4-yl]-1H-pyrrolo[2,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 139000620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).