3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide

C19H20N6O3 — CID 51247607

IUPAC3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1nnc2ccccn12
InChIInChI=1S/C19H20N6O3/c1-13(18-22-21-17-6-2-3-11-24(17)18)20-19(26)14-7-8-15(16(12-14)25(27)28)23-9-4-5-10-23/h2-3,6-8,11-13H,4-5,9-10H2,1H3,(H,20,26)
InChIKeyZZPWXRMQTPVJSV-UHFFFAOYSA-N
MW380.41 g/mol
LogP2.73
Rot. Bonds5

About 3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide

3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide (PubChem CID 51247607) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
PubChem CID51247607
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
SMILESCC(NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1nnc2ccccn12
InChIInChI=1S/C19H20N6O3/c1-13(18-22-21-17-6-2-3-11-24(17)18)20-19(26)14-7-8-15(16(12-14)25(27)28)23-9-4-5-10-23/h2-3,6-8,11-13H,4-5,9-10H2,1H3,(H,20,26)
InChIKeyZZPWXRMQTPVJSV-UHFFFAOYSA-N
XLogP2.73
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 52.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

4-methoxy-3-nitro-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51247677
3-nitro-4-pyrrolidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 27161868
3-nitro-4-piperidin-1-yl-N-propan-2-ylbenzamide
CID 4806694
3-nitro-N-[1-[4-(phenylcarbamoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 60513340
(2S)-4-methyl-2-[(3-nitro-4-pyrrolidin-1-ylbenzoyl)amino]pentanoic acid
CID 119361821
4-(azepan-1-yl)-3-nitro-N-pentan-3-ylbenzamide
CID 7922673
4-(2-oxopiperidin-1-yl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51248036
4-(4-methylpiperazin-1-yl)-3-nitro-N-propan-2-ylbenzamide
CID 35869005
4-(difluoromethylsulfanyl)-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51326980
2-oxo-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]-1H-pyridine-4-carboxamide
CID 103762817
3-nitro-N-[1-[4-(propanoylamino)phenyl]ethyl]-4-pyrrolidin-1-ylbenzamide
CID 46441317
1-[2-nitro-4-(propan-2-ylcarbamoyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048628

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
The IUPAC name of 3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide (CID 51247607) is 3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide.
What is the SMILES notation for 3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
The canonical SMILES for 3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide is CC(NC(=O)c1ccc(N2CCCC2)c([N+](=O)[O-])c1)c1nnc2ccccn12.
What is the InChIKey of 3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
The InChIKey is ZZPWXRMQTPVJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c1-13(18-22-21-17-6-2-3-11-24(17)18)20-19(26)14-7-8-15(16(12-14)25(27)28)23-9-4-5-10-23/h2-3,6-8,11-13H,4-5,9-10H2,1H3,(H,20,26).
What are the key properties of 3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide has a molecular weight of 380.41 g/mol, XLogP of 2.73, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide is sourced from PubChem (CID 51247607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).