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

C19H20N6O3 — CID 27161868

IUPAC3-nitro-4-pyrrolidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
SMILESO=C(NCCc1nnc2ccccn12)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N6O3/c26-19(20-9-8-18-22-21-17-5-1-2-12-24(17)18)14-6-7-15(16(13-14)25(27)28)23-10-3-4-11-23/h1-2,5-7,12-13H,3-4,8-11H2,(H,20,26)
InChIKeyGSRAKSSVFMRDRQ-UHFFFAOYSA-N
MW380.41 g/mol
LogP2.21
Rot. Bonds6

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

3-nitro-4-pyrrolidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide (PubChem CID 27161868) 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-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide.

Molecular Properties

Compound Name3-nitro-4-pyrrolidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
PubChem CID27161868
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name3-nitro-4-pyrrolidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
SMILESO=C(NCCc1nnc2ccccn12)c1ccc(N2CCCC2)c([N+](=O)[O-])c1
InChIInChI=1S/C19H20N6O3/c26-19(20-9-8-18-22-21-17-5-1-2-12-24(17)18)14-6-7-15(16(13-14)25(27)28)23-10-3-4-11-23/h1-2,5-7,12-13H,3-4,8-11H2,(H,20,26)
InChIKeyGSRAKSSVFMRDRQ-UHFFFAOYSA-N
XLogP2.21
TPSA105.67 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.41
LogP ≤ 52.21
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

3-nitro-N-(2-phenylethyl)-4-pyrrolidin-1-ylbenzamide
CID 8893935
3-nitro-4-pyrrolidin-1-yl-N-[1-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 51247607
3-nitro-N-(3-phenylpropyl)-4-pyrrolidin-1-ylbenzamide
CID 27647096
4-chloro-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 17480770
6-methyl-2-piperidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]pyrimidine-4-carboxamide
CID 91947442
3-piperidin-1-ylsulfonyl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide
CID 46671326
N-[2-(cycloheptylamino)ethyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 119619877
4-(cyclopropylamino)-3-nitro-N-([1,2,4]triazolo[4,3-a]pyridin-3-ylmethyl)benzamide
CID 9021146
4-(azepan-1-yl)-3-nitro-N-(pyridin-2-ylmethyl)benzamide
CID 15994983
N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]furan-3-carboxamide
CID 46516662
N-[3-(4-benzylpiperazin-1-yl)propyl]-3-nitro-4-pyrrolidin-1-ylbenzamide
CID 46410589
2-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethylcarbamoyl]benzoic acid
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Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-pyrrolidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
The IUPAC name of 3-nitro-4-pyrrolidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide (CID 27161868) is 3-nitro-4-pyrrolidin-1-yl-N-[2-([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-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
The canonical SMILES for 3-nitro-4-pyrrolidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide is O=C(NCCc1nnc2ccccn12)c1ccc(N2CCCC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-pyrrolidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
The InChIKey is GSRAKSSVFMRDRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c26-19(20-9-8-18-22-21-17-5-1-2-12-24(17)18)14-6-7-15(16(13-14)25(27)28)23-10-3-4-11-23/h1-2,5-7,12-13H,3-4,8-11H2,(H,20,26).
What are the key properties of 3-nitro-4-pyrrolidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide?
3-nitro-4-pyrrolidin-1-yl-N-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide has a molecular weight of 380.41 g/mol, XLogP of 2.21, 6 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-[2-([1,2,4]triazolo[4,3-a]pyridin-3-yl)ethyl]benzamide is sourced from PubChem (CID 27161868), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).