(4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone

C17H16N4O4 — CID 787269

IUPAC(4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C17H16N4O4/c22-16(13-3-5-15(6-4-13)21(24)25)19-8-10-20(11-9-19)17(23)14-2-1-7-18-12-14/h1-7,12H,8-11H2
InChIKeyKIGMOAQNZQWVAQ-UHFFFAOYSA-N
MW340.34 g/mol
LogP1.59
Rot. Bonds3

About (4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone

(4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone (PubChem CID 787269) has the molecular formula C17H16N4O4 and a molecular weight of 340.34 g/mol. Its IUPAC name is (4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone.

Molecular Properties

Compound Name(4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
PubChem CID787269
Molecular FormulaC17H16N4O4
Molecular Weight340.34 g/mol
Exact Mass340.12
IUPAC Name(4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2cccnc2)CC1
InChIInChI=1S/C17H16N4O4/c22-16(13-3-5-15(6-4-13)21(24)25)19-8-10-20(11-9-19)17(23)14-2-1-7-18-12-14/h1-7,12H,8-11H2
InChIKeyKIGMOAQNZQWVAQ-UHFFFAOYSA-N
XLogP1.59
TPSA96.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.34
LogP ≤ 51.59
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone?
The IUPAC name of (4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone (CID 787269) is (4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone.
What is the SMILES notation for (4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone?
The canonical SMILES for (4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone is O=C(c1ccc([N+](=O)[O-])cc1)N1CCN(C(=O)c2cccnc2)CC1.
What is the InChIKey of (4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone?
The InChIKey is KIGMOAQNZQWVAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H16N4O4/c22-16(13-3-5-15(6-4-13)21(24)25)19-8-10-20(11-9-19)17(23)14-2-1-7-18-12-14/h1-7,12H,8-11H2.
What are the key properties of (4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone?
(4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone has a molecular weight of 340.34 g/mol, XLogP of 1.59, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-[4-(pyridine-3-carbonyl)piperazin-1-yl]methanone is sourced from PubChem (CID 787269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).