(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

C17H18N4O3 — CID 806858

IUPAC(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3/c1-13-12-14(5-6-15(13)21(23)24)17(22)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3
InChIKeyOGLDHXJIOZYGII-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.26
Rot. Bonds3

About (3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone

(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 806858) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID806858
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3/c1-13-12-14(5-6-15(13)21(23)24)17(22)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3
InChIKeyOGLDHXJIOZYGII-UHFFFAOYSA-N
XLogP2.26
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.36
LogP ≤ 52.26
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'}

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Related Compounds

(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
(3-methyl-4-nitrophenyl)-(4-phenylpiperazin-1-yl)methanone
CID 1121255
(3-methyl-4-nitrophenyl)-[4-(6-methylpyrimidin-4-yl)piperazin-1-yl]methanone
CID 108731825
[4-(2-chlorophenyl)piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 9082788
(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
(2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 78768583
(3-methyl-4-nitrophenyl)-[4-(4-nitrophenyl)piperazin-1-yl]methanone
CID 3118731
(4-methylpiperazin-1-yl)-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109053532
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790800
[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
CID 52694230
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749
(1,2-dimethylindol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 141181908

Frequently Asked Questions

What is the IUPAC name of (3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 806858) is (3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is Cc1cc(C(=O)N2CCN(c3ccccn3)CC2)ccc1[N+](=O)[O-].
What is the InChIKey of (3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is OGLDHXJIOZYGII-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-13-12-14(5-6-15(13)21(23)24)17(22)20-10-8-19(9-11-20)16-4-2-3-7-18-16/h2-7,12H,8-11H2,1H3.
What are the key properties of (3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone has a molecular weight of 326.36 g/mol, XLogP of 2.26, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 806858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).