N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide

C21H28N6O3S — CID 55556612

IUPACN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H28N6O3S/c1-12(2)18-9-16(17-10-22-26(13(3)4)20(17)23-18)21(28)24-19-8-14(5)25-27(19)15-6-7-31(29,30)11-15/h8-10,12-13,15H,6-7,11H2,1-5H3,(H,24,28)
InChIKeyOJWAKMIKXOFPFW-UHFFFAOYSA-N
MW444.56 g/mol
LogP3.25
Rot. Bonds5

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

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide (PubChem CID 55556612) has the molecular formula C21H28N6O3S and a molecular weight of 444.56 g/mol. Its IUPAC name is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide.

Molecular Properties

Compound NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
PubChem CID55556612
Molecular FormulaC21H28N6O3S
Molecular Weight444.56 g/mol
Exact Mass444.19
IUPAC NameN-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
SMILESCc1cc(NC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)n(C2CCS(=O)(=O)C2)n1
InChIInChI=1S/C21H28N6O3S/c1-12(2)18-9-16(17-10-22-26(13(3)4)20(17)23-18)21(28)24-19-8-14(5)25-27(19)15-6-7-31(29,30)11-15/h8-10,12-13,15H,6-7,11H2,1-5H3,(H,24,28)
InChIKeyOJWAKMIKXOFPFW-UHFFFAOYSA-N
XLogP3.25
TPSA111.77 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.56
LogP ≤ 53.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-6-phenyl-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55572629
6-(2,5-dimethylfuran-3-yl)-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxamide
CID 55560418
N-[5-methyl-2-(4-nitrophenyl)pyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 55508078
N-methyl-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 17469136
2-chloro-N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-5-methylsulfanylbenzamide
CID 51194438
N,1,6-tri(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 27648180
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2,6-dimethylquinoline-3-carboxamide
CID 75692533
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-2-propan-2-yloxypyridine-3-carboxamide
CID 166188654
N-(2,4-dimethylphenyl)-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide
CID 30426277
1-[(3R)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 40897356
1-[(3S)-1,1-dioxothiolan-3-yl]-3-methyl-6-propan-2-ylpyrazolo[5,4-b]pyridine-4-carboxylic acid
CID 40897360
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,3-thiazole-4-carboxamide
CID 63049746

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?
The IUPAC name of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide (CID 55556612) is N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide.
What is the SMILES notation for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?
The canonical SMILES for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide is Cc1cc(NC(=O)c2cc(C(C)C)nc3c2cnn3C(C)C)n(C2CCS(=O)(=O)C2)n1.
What is the InChIKey of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?
The InChIKey is OJWAKMIKXOFPFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28N6O3S/c1-12(2)18-9-16(17-10-22-26(13(3)4)20(17)23-18)21(28)24-19-8-14(5)25-27(19)15-6-7-31(29,30)11-15/h8-10,12-13,15H,6-7,11H2,1-5H3,(H,24,28).
What are the key properties of N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide?
N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide has a molecular weight of 444.56 g/mol, XLogP of 3.25, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,1-dioxothiolan-3-yl)-5-methylpyrazol-3-yl]-1,6-di(propan-2-yl)pyrazolo[5,4-b]pyridine-4-carboxamide is sourced from PubChem (CID 55556612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).