N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide

C21H22N6O4S — CID 55571414

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1cc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H22N6O4S/c1-12-9-18(27(24-12)14-6-8-32(29,30)11-14)23-21(28)15-10-16(17-5-4-7-31-17)22-20-19(15)13(2)25-26(20)3/h4-5,7,9-10,14H,6,8,11H2,1-3H3,(H,23,28)
InChIKeyNQUHUIXYMSBRDZ-UHFFFAOYSA-N
MW454.51 g/mol
LogP2.65
Rot. Bonds4

About N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 55571414) has the molecular formula C21H22N6O4S and a molecular weight of 454.51 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID55571414
Molecular FormulaC21H22N6O4S
Molecular Weight454.51 g/mol
Exact Mass454.14
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1cc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H22N6O4S/c1-12-9-18(27(24-12)14-6-8-32(29,30)11-14)23-21(28)15-10-16(17-5-4-7-31-17)22-20-19(15)13(2)25-26(20)3/h4-5,7,9-10,14H,6,8,11H2,1-3H3,(H,23,28)
InChIKeyNQUHUIXYMSBRDZ-UHFFFAOYSA-N
XLogP2.65
TPSA124.91 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.51
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

N-[4-(dimethylamino)phenyl]-1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461974
1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-N-(3-methoxyphenyl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 30851569
[1-[(3S)-1,1-dioxothiolan-3-yl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridin-4-yl]-(4-methylpiperazin-1-yl)methanone
CID 27461815
1-[(3R)-1,1-dioxothiolan-3-yl]-N-[(4-fluorophenyl)methyl]-6-(furan-2-yl)-3-methylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 27461912
N-cyclopropyl-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 35185320
6-(furan-2-yl)-1,3-dimethyl-N-(4-methylphenyl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 16609317
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2,6-dimethylquinoline-3-carboxamide
CID 75692533
6-(furan-2-yl)-1,3-dimethyl-N-[2-(trifluoromethyl)cyclohexyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 55534254
N-[2,6-di(propan-2-yl)phenyl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16620877
N-(4,5-dimethyl-1,3-thiazol-2-yl)-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16622496
6-(furan-2-yl)-1,3-dimethyl-N-naphthalen-1-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 16620803
6-(furan-2-yl)-1,3-dimethyl-N-[4-(methylcarbamoyl)phenyl]pyrazolo[5,4-b]pyridine-4-carboxamide
CID 16622390

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide (CID 55571414) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide is Cc1cc(NC(=O)c2cc(-c3ccco3)nc3c2c(C)nn3C)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is NQUHUIXYMSBRDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O4S/c1-12-9-18(27(24-12)14-6-8-32(29,30)11-14)23-21(28)15-10-16(17-5-4-7-31-17)22-20-19(15)13(2)25-26(20)3/h4-5,7,9-10,14H,6,8,11H2,1-3H3,(H,23,28).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 454.51 g/mol, XLogP of 2.65, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-(furan-2-yl)-1,3-dimethylpyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55571414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).