N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide

C18H16N6O4S — CID 46830642

IUPACN-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide
SMILESCC/C(=N/NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12
InChIInChI=1S/C18H16N6O4S/c1-3-16(15-11-20-23-7-6-13(10-19)8-17(15)23)21-22-29(27,28)18-9-14(24(25)26)5-4-12(18)2/h4-9,11,22H,3H2,1-2H3/b21-16-
InChIKeyXIWHDASIBVXHQL-PGMHBOJBSA-N
MW412.43 g/mol
LogP2.52
Rot. Bonds6

About N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide

N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 46830642) has the molecular formula C18H16N6O4S and a molecular weight of 412.43 g/mol. Its IUPAC name is N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID46830642
Molecular FormulaC18H16N6O4S
Molecular Weight412.43 g/mol
Exact Mass412.10
IUPAC NameN-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide
SMILESCC/C(=N/NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12
InChIInChI=1S/C18H16N6O4S/c1-3-16(15-11-20-23-7-6-13(10-19)8-17(15)23)21-22-29(27,28)18-9-14(24(25)26)5-4-12(18)2/h4-9,11,22H,3H2,1-2H3/b21-16-
InChIKeyXIWHDASIBVXHQL-PGMHBOJBSA-N
XLogP2.52
TPSA142.76 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.43
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)butylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 57390137
N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 46834968
N-[(E)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-N,2-dimethyl-5-nitrobenzenesulfonamide
CID 57391917
N-[(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-ethyl-2-methyl-5-nitrobenzenesulfonamide
CID 68501801
ethyl 5-[(2-methyl-5-nitrophenyl)sulfonylamino]pyrazolo[1,5-a]pyridine-3-carboxylate
CID 90556763
N-[1-(5-bromopyrazolo[1,5-a]pyridin-3-yl)ethylideneamino]-2-[methyl(2-pyridin-2-ylethyl)amino]-5-nitrobenzenesulfonamide
CID 75215391
N-[2-(5-chloropyrazolo[1,5-a]pyrimidin-3-yl)ethyl]-2-methyl-5-nitrobenzenesulfonamide
CID 122188279
2-[2-aminoethyl(methyl)amino]-N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-5-nitrobenzenesulfonamide
CID 134130336
5-cyanopyrazolo[1,5-a]pyridine-3-carboxamide
CID 130664445
N-[(E)-1-(2-hydroxyphenyl)propylideneamino]-3-nitrobenzenesulfonamide
CID 135958056
N-(2-hydroxy-2-methylpropyl)-2-methyl-5-nitrobenzenesulfonamide
CID 65113257
N-(4-hydroxybutan-2-yl)-2-methyl-5-nitrobenzenesulfonamide
CID 115477896

Frequently Asked Questions

What is the IUPAC name of N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide (CID 46830642) is N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide is CC/C(=N/NS(=O)(=O)c1cc([N+](=O)[O-])ccc1C)c1cnn2ccc(C#N)cc12.
What is the InChIKey of N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is XIWHDASIBVXHQL-PGMHBOJBSA-N. The full InChI is InChI=1S/C18H16N6O4S/c1-3-16(15-11-20-23-7-6-13(10-19)8-17(15)23)21-22-29(27,28)18-9-14(24(25)26)5-4-12(18)2/h4-9,11,22H,3H2,1-2H3/b21-16-.
What are the key properties of N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide?
N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 412.43 g/mol, XLogP of 2.52, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(Z)-1-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)propylideneamino]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 46830642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).