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

C22H25N7O4S — CID 25172662

IUPACN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-[2-(diethylamino)ethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCCN(CC)CCN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C22H25N7O4S/c1-4-26(5-2)10-11-28(34(32,33)22-13-20(29(30)31)7-6-17(22)3)25-16-19-15-24-27-9-8-18(14-23)12-21(19)27/h6-9,12-13,15-16H,4-5,10-11H2,1-3H3/b25-16+
InChIKeyAGCIFCZNUAIURL-PCLIKHOPSA-N
MW483.55 g/mol
LogP2.79
Rot. Bonds10

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

N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-[2-(diethylamino)ethyl]-2-methyl-5-nitrobenzenesulfonamide (PubChem CID 25172662) has the molecular formula C22H25N7O4S and a molecular weight of 483.55 g/mol. Its IUPAC name is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-[2-(diethylamino)ethyl]-2-methyl-5-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-[2-(diethylamino)ethyl]-2-methyl-5-nitrobenzenesulfonamide
PubChem CID25172662
Molecular FormulaC22H25N7O4S
Molecular Weight483.55 g/mol
Exact Mass483.17
IUPAC NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-[2-(diethylamino)ethyl]-2-methyl-5-nitrobenzenesulfonamide
SMILESCCN(CC)CCN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C22H25N7O4S/c1-4-26(5-2)10-11-28(34(32,33)22-13-20(29(30)31)7-6-17(22)3)25-16-19-15-24-27-9-8-18(14-23)12-21(19)27/h6-9,12-13,15-16H,4-5,10-11H2,1-3H3/b25-16+
InChIKeyAGCIFCZNUAIURL-PCLIKHOPSA-N
XLogP2.79
TPSA137.21 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.55
LogP ≤ 52.79
H-Bond Donors ≤ 50
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-(diethylamino)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-[2-(diethylamino)ethyl]-2-methyl-5-nitrobenzenesulfonamide (CID 25172662) is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-[2-(diethylamino)ethyl]-2-methyl-5-nitrobenzenesulfonamide.
What is the SMILES notation for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-[2-(diethylamino)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The canonical SMILES for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-[2-(diethylamino)ethyl]-2-methyl-5-nitrobenzenesulfonamide is CCN(CC)CCN(/N=C/c1cnn2ccc(C#N)cc12)S(=O)(=O)c1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-[2-(diethylamino)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
The InChIKey is AGCIFCZNUAIURL-PCLIKHOPSA-N. The full InChI is InChI=1S/C22H25N7O4S/c1-4-26(5-2)10-11-28(34(32,33)22-13-20(29(30)31)7-6-17(22)3)25-16-19-15-24-27-9-8-18(14-23)12-21(19)27/h6-9,12-13,15-16H,4-5,10-11H2,1-3H3/b25-16+.
What are the key properties of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-[2-(diethylamino)ethyl]-2-methyl-5-nitrobenzenesulfonamide?
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-[2-(diethylamino)ethyl]-2-methyl-5-nitrobenzenesulfonamide has a molecular weight of 483.55 g/mol, XLogP of 2.79, 10 rotatable bonds, 0 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-(diethylamino)ethyl]-2-methyl-5-nitrobenzenesulfonamide is sourced from PubChem (CID 25172662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).