N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

C21H26N6O4S — CID 162359387

IUPACN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCn1nccc1-c1nn(C2CCOCC2)c2cc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)cnc12
InChIInChI=1S/C21H26N6O4S/c1-21(6-10-32(29,30)13-21)24-20(28)14-11-17-18(22-12-14)19(16-3-7-23-26(16)2)25-27(17)15-4-8-31-9-5-15/h3,7,11-12,15H,4-6,8-10,13H2,1-2H3,(H,24,28)/t21-/m0/s1
InChIKeyKSQHFKFYCMQMTR-NRFANRHFSA-N
MW458.54 g/mol
LogP1.49
Rot. Bonds4

About N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide

N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (PubChem CID 162359387) has the molecular formula C21H26N6O4S and a molecular weight of 458.54 g/mol. Its IUPAC name is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.

Molecular Properties

Compound NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
PubChem CID162359387
Molecular FormulaC21H26N6O4S
Molecular Weight458.54 g/mol
Exact Mass458.17
IUPAC NameN-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide
SMILESCn1nccc1-c1nn(C2CCOCC2)c2cc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)cnc12
InChIInChI=1S/C21H26N6O4S/c1-21(6-10-32(29,30)13-21)24-20(28)14-11-17-18(22-12-14)19(16-3-7-23-26(16)2)25-27(17)15-4-8-31-9-5-15/h3,7,11-12,15H,4-6,8-10,13H2,1-2H3,(H,24,28)/t21-/m0/s1
InChIKeyKSQHFKFYCMQMTR-NRFANRHFSA-N
XLogP1.49
TPSA121.00 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.54
LogP ≤ 51.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Analyze N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The IUPAC name of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide (CID 162359387) is N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide.
What is the SMILES notation for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The canonical SMILES for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is Cn1nccc1-c1nn(C2CCOCC2)c2cc(C(=O)N[C@@]3(C)CCS(=O)(=O)C3)cnc12.
What is the InChIKey of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
The InChIKey is KSQHFKFYCMQMTR-NRFANRHFSA-N. The full InChI is InChI=1S/C21H26N6O4S/c1-21(6-10-32(29,30)13-21)24-20(28)14-11-17-18(22-12-14)19(16-3-7-23-26(16)2)25-27(17)15-4-8-31-9-5-15/h3,7,11-12,15H,4-6,8-10,13H2,1-2H3,(H,24,28)/t21-/m0/s1.
What are the key properties of N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide?
N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide has a molecular weight of 458.54 g/mol, XLogP of 1.49, 4 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-3-methyl-1,1-dioxothiolan-3-yl]-3-(2-methylpyrazol-3-yl)-1-(oxan-4-yl)pyrazolo[4,3-b]pyridine-6-carboxamide is sourced from PubChem (CID 162359387), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).