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

C17H18N4O3 — CID 878223

IUPAC(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3/c1-13-5-6-14(12-15(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
InChIKeyXXVLWORHJKIZDW-UHFFFAOYSA-N
MW326.36 g/mol
LogP2.26
Rot. Bonds3

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

(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (PubChem CID 878223) has the molecular formula C17H18N4O3 and a molecular weight of 326.36 g/mol. Its IUPAC name is (4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.

Molecular Properties

Compound Name(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
PubChem CID878223
Molecular FormulaC17H18N4O3
Molecular Weight326.36 g/mol
Exact Mass326.14
IUPAC Name(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
SMILESCc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-]
InChIInChI=1S/C17H18N4O3/c1-13-5-6-14(12-15(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
InChIKeyXXVLWORHJKIZDW-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

(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
(4-methyl-3-nitrophenyl)-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 9151572
(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
[4-[(2-chlorophenyl)methylamino]-3-nitrophenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 112790800
[4-[6-(furan-2-yl)pyridazin-3-yl]piperazin-1-yl]-(4-methyl-3-nitrophenyl)methanone
CID 41233117
(4-benzylpiperidin-1-yl)-[3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)phenyl]methanone
CID 15997347
3-nitro-4-(4-pyridin-2-ylpiperazin-1-yl)benzamide
CID 9311043
(4-methylpiperazin-1-yl)-[3-(4-pyridin-2-ylpiperazine-1-carbonyl)phenyl]methanone
CID 109053532
3-(4-pyridin-2-ylpiperazine-1-carbonyl)benzoic acid
CID 82183749
[3-[2-(3-hydroxyphenyl)ethynyl]-4-methylphenyl]-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 69039967
(1,2-dimethylindol-5-yl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 141181908

Frequently Asked Questions

What is the IUPAC name of (4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The IUPAC name of (4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone (CID 878223) is (4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone.
What is the SMILES notation for (4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The canonical SMILES for (4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is Cc1ccc(C(=O)N2CCN(c3ccccn3)CC2)cc1[N+](=O)[O-].
What is the InChIKey of (4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
The InChIKey is XXVLWORHJKIZDW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3/c1-13-5-6-14(12-15(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 (4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone?
(4-methyl-3-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 (4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone is sourced from PubChem (CID 878223), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).