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

C17H12N6O3 — CID 25172665

IUPACN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-3-nitrobenzamide
SMILESCN(/N=C/c1cnn2ccc(C#N)cc12)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N6O3/c1-21(17(24)13-3-2-4-15(8-13)23(25)26)19-10-14-11-20-22-6-5-12(9-18)7-16(14)22/h2-8,10-11H,1H3/b19-10+
InChIKeyCUFHYKVWHFYLLP-VXLYETTFSA-N
MW348.32 g/mol
LogP2.22
Rot. Bonds4

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

N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-3-nitrobenzamide (PubChem CID 25172665) has the molecular formula C17H12N6O3 and a molecular weight of 348.32 g/mol. Its IUPAC name is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-3-nitrobenzamide
PubChem CID25172665
Molecular FormulaC17H12N6O3
Molecular Weight348.32 g/mol
Exact Mass348.10
IUPAC NameN-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-3-nitrobenzamide
SMILESCN(/N=C/c1cnn2ccc(C#N)cc12)C(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C17H12N6O3/c1-21(17(24)13-3-2-4-15(8-13)23(25)26)19-10-14-11-20-22-6-5-12(9-18)7-16(14)22/h2-8,10-11H,1H3/b19-10+
InChIKeyCUFHYKVWHFYLLP-VXLYETTFSA-N
XLogP2.22
TPSA116.90 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.32
LogP ≤ 52.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-methyl-3-nitrobenzamide?
The IUPAC name of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-3-nitrobenzamide (CID 25172665) is N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-3-nitrobenzamide?
The canonical SMILES for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-3-nitrobenzamide is CN(/N=C/c1cnn2ccc(C#N)cc12)C(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-3-nitrobenzamide?
The InChIKey is CUFHYKVWHFYLLP-VXLYETTFSA-N. The full InChI is InChI=1S/C17H12N6O3/c1-21(17(24)13-3-2-4-15(8-13)23(25)26)19-10-14-11-20-22-6-5-12(9-18)7-16(14)22/h2-8,10-11H,1H3/b19-10+.
What are the key properties of N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-3-nitrobenzamide?
N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-3-nitrobenzamide has a molecular weight of 348.32 g/mol, XLogP of 2.22, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(5-cyanopyrazolo[1,5-a]pyridin-3-yl)methylideneamino]-N-methyl-3-nitrobenzamide is sourced from PubChem (CID 25172665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).