N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide

C18H16N6O5S — CID 25172477

IUPACN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCO)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C18H16N6O5S/c1-13-2-3-16(24(26)27)9-18(13)30(28,29)23(6-7-25)21-12-15-11-20-22-5-4-14(10-19)8-17(15)22/h2-5,8-9,11-12,25H,6-7H2,1H3/b21-12+
InChIKeyGZWUFUZDDITKGF-CIAFOILYSA-N
MW428.43 g/mol
LogP1.44
Rot. Bonds7

About N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide

N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 25172477) has the molecular formula C18H16N6O5S and a molecular weight of 428.43 g/mol. Its IUPAC name is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide
PubChem CID25172477
Molecular FormulaC18H16N6O5S
Molecular Weight428.43 g/mol
Exact Mass428.09
IUPAC NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide
SMILESCc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCO)/N=C/c1cnn2ccc(C#N)cc12
InChIInChI=1S/C18H16N6O5S/c1-13-2-3-16(24(26)27)9-18(13)30(28,29)23(6-7-25)21-12-15-11-20-22-5-4-14(10-19)8-17(15)22/h2-5,8-9,11-12,25H,6-7H2,1H3/b21-12+
InChIKeyGZWUFUZDDITKGF-CIAFOILYSA-N
XLogP1.44
TPSA154.20 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500428.43
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide (CID 25172477) is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide is Cc1ccc([N+](=O)[O-])cc1S(=O)(=O)N(CCO)/N=C/c1cnn2ccc(C#N)cc12.
What is the InChIKey of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is GZWUFUZDDITKGF-CIAFOILYSA-N. The full InChI is InChI=1S/C18H16N6O5S/c1-13-2-3-16(24(26)27)9-18(13)30(28,29)23(6-7-25)21-12-15-11-20-22-5-4-14(10-19)8-17(15)22/h2-5,8-9,11-12,25H,6-7H2,1H3/b21-12+.
What are the key properties of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide?
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 428.43 g/mol, XLogP of 1.44, 7 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-(2-hydroxyethyl)-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 25172477), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).