3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide

C16H17N5O3 — CID 9311043

IUPAC3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
SMILESNC(=O)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N5O3/c17-16(22)12-4-5-13(14(11-12)21(23)24)19-7-9-20(10-8-19)15-3-1-2-6-18-15/h1-6,11H,7-10H2,(H2,17,22)
InChIKeyUXRWOUVOPYPOLG-UHFFFAOYSA-N
MW327.34 g/mol
LogP1.42
Rot. Bonds4

About 3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide

3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide (PubChem CID 9311043) has the molecular formula C16H17N5O3 and a molecular weight of 327.34 g/mol. Its IUPAC name is 3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide.

Molecular Properties

Compound Name3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
PubChem CID9311043
Molecular FormulaC16H17N5O3
Molecular Weight327.34 g/mol
Exact Mass327.13
IUPAC Name3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
SMILESNC(=O)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C16H17N5O3/c17-16(22)12-4-5-13(14(11-12)21(23)24)19-7-9-20(10-8-19)15-3-1-2-6-18-15/h1-6,11H,7-10H2,(H2,17,22)
InChIKeyUXRWOUVOPYPOLG-UHFFFAOYSA-N
XLogP1.42
TPSA105.60 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500327.34
LogP ≤ 51.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[(4-methylphenyl)methyl]-3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 15996919
(4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone
CID 15997347
4-(4-benzhydrylpiperazin-1-yl)-3-nitrobenzamide
CID 5212328
3-nitro-4-[4-(1,3-thiazol-2-yl)-1,4-diazepan-1-yl]benzamide
CID 47079011
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
4-[4-(6-methyl-2-propan-2-ylpyrimidin-4-yl)piperazin-1-yl]-3-nitrobenzamide
CID 24508153
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
4-[4-(naphthalene-1-carbonyl)piperazin-1-yl]-3-nitrobenzamide
CID 25337134
4-(4-formylpiperidin-1-yl)-3-nitrobenzamide
CID 62664330
4-(3-hydroxyazetidin-1-yl)-3-nitrobenzamide
CID 63282677
N-methyl-3-nitro-4-[3-[(4-pyridin-2-ylpiperazin-1-yl)methyl]piperidin-1-yl]benzamide
CID 133279606
3-nitro-4-[4-[3-(trifluoromethyl)phenyl]piperazin-1-yl]benzamide
CID 3604633

Frequently Asked Questions

What is the IUPAC name of 3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
The IUPAC name of 3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide (CID 9311043) is 3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide.
What is the SMILES notation for 3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
The canonical SMILES for 3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide is NC(=O)c1ccc(N2CCN(c3ccccn3)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
The InChIKey is UXRWOUVOPYPOLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17N5O3/c17-16(22)12-4-5-13(14(11-12)21(23)24)19-7-9-20(10-8-19)15-3-1-2-6-18-15/h1-6,11H,7-10H2,(H2,17,22).
What are the key properties of 3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide?
3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide has a molecular weight of 327.34 g/mol, XLogP of 1.42, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide is sourced from PubChem (CID 9311043), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).