N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide

C21H22N6O2S — CID 118720612

IUPACN,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cnn3c2CN(c2ccnc4[nH]ccc24)CC3)cc1
InChIInChI=1S/C21H22N6O2S/c1-25(2)30(28,29)16-5-3-15(4-6-16)18-13-24-27-12-11-26(14-20(18)27)19-8-10-23-21-17(19)7-9-22-21/h3-10,13H,11-12,14H2,1-2H3,(H,22,23)
InChIKeyIRPXBHAXMHTWAE-UHFFFAOYSA-N
MW422.51 g/mol
LogP2.70
Rot. Bonds4

About N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide

N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide (PubChem CID 118720612) has the molecular formula C21H22N6O2S and a molecular weight of 422.51 g/mol. Its IUPAC name is N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide.

Molecular Properties

Compound NameN,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
PubChem CID118720612
Molecular FormulaC21H22N6O2S
Molecular Weight422.51 g/mol
Exact Mass422.15
IUPAC NameN,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide
SMILESCN(C)S(=O)(=O)c1ccc(-c2cnn3c2CN(c2ccnc4[nH]ccc24)CC3)cc1
InChIInChI=1S/C21H22N6O2S/c1-25(2)30(28,29)16-5-3-15(4-6-16)18-13-24-27-12-11-26(14-20(18)27)19-8-10-23-21-17(19)7-9-22-21/h3-10,13H,11-12,14H2,1-2H3,(H,22,23)
InChIKeyIRPXBHAXMHTWAE-UHFFFAOYSA-N
XLogP2.70
TPSA87.12 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide?
The IUPAC name of N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide (CID 118720612) is N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide.
What is the SMILES notation for N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide?
The canonical SMILES for N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide is CN(C)S(=O)(=O)c1ccc(-c2cnn3c2CN(c2ccnc4[nH]ccc24)CC3)cc1.
What is the InChIKey of N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide?
The InChIKey is IRPXBHAXMHTWAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N6O2S/c1-25(2)30(28,29)16-5-3-15(4-6-16)18-13-24-27-12-11-26(14-20(18)27)19-8-10-23-21-17(19)7-9-22-21/h3-10,13H,11-12,14H2,1-2H3,(H,22,23).
What are the key properties of N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide?
N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-4-[5-(1H-pyrrolo[2,3-b]pyridin-4-yl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-3-yl]benzenesulfonamide is sourced from PubChem (CID 118720612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).