5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile

C19H20N6O3 — CID 133279346

IUPAC5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H20N6O3/c20-14-15-13-16(25(27)28)4-5-17(15)21-8-6-19(26)24-11-9-23(10-12-24)18-3-1-2-7-22-18/h1-5,7,13,21H,6,8-12H2
InChIKeyHJGFNNGXARXDIE-UHFFFAOYSA-N
MW380.41 g/mol
LogP2.01
Rot. Bonds6

About 5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile

5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile (PubChem CID 133279346) has the molecular formula C19H20N6O3 and a molecular weight of 380.41 g/mol. Its IUPAC name is 5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile.

Molecular Properties

Compound Name5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile
PubChem CID133279346
Molecular FormulaC19H20N6O3
Molecular Weight380.41 g/mol
Exact Mass380.16
IUPAC Name5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1NCCC(=O)N1CCN(c2ccccn2)CC1
InChIInChI=1S/C19H20N6O3/c20-14-15-13-16(25(27)28)4-5-17(15)21-8-6-19(26)24-11-9-23(10-12-24)18-3-1-2-7-22-18/h1-5,7,13,21H,6,8-12H2
InChIKeyHJGFNNGXARXDIE-UHFFFAOYSA-N
XLogP2.01
TPSA115.40 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 ≤ 52.01
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-(2-fluoro-4-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133279316
3-(4-chloro-2-nitroanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133359516
3-(2-methyl-4-nitroanilino)-1-(4-pyrimidin-2-ylpiperazin-1-yl)propan-1-one
CID 133354892
[2-(methylamino)-5-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 18104774
3-nitro-N-[2-oxo-2-(4-pyridin-2-ylpiperazin-1-yl)ethyl]benzamide
CID 7974770
3-chloro-5-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]-1,2-thiazole-4-carbonitrile
CID 133359530
2-(3-nitrophenoxy)-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 30834037
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544
3-[(6-chloroquinolin-4-yl)amino]-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 133359580
3-(4-ethylanilino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 109030253
3-(cyclopropylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60842626
3-(propan-2-ylamino)-1-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 60854319

Frequently Asked Questions

What is the IUPAC name of 5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile?
The IUPAC name of 5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile (CID 133279346) is 5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile.
What is the SMILES notation for 5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile?
The canonical SMILES for 5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile is N#Cc1cc([N+](=O)[O-])ccc1NCCC(=O)N1CCN(c2ccccn2)CC1.
What is the InChIKey of 5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile?
The InChIKey is HJGFNNGXARXDIE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O3/c20-14-15-13-16(25(27)28)4-5-17(15)21-8-6-19(26)24-11-9-23(10-12-24)18-3-1-2-7-22-18/h1-5,7,13,21H,6,8-12H2.
What are the key properties of 5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile?
5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile has a molecular weight of 380.41 g/mol, XLogP of 2.01, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitro-2-[[3-oxo-3-(4-pyridin-2-ylpiperazin-1-yl)propyl]amino]benzonitrile is sourced from PubChem (CID 133279346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).