[4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone

C17H17ClN4O3 — CID 75430648

IUPAC[4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H17ClN4O3/c18-15-1-2-16(22(24)25)14(11-15)12-20-7-9-21(10-8-20)17(23)13-3-5-19-6-4-13/h1-6,11H,7-10,12H2
InChIKeyYBNJBOSFDFGBLZ-UHFFFAOYSA-N
MW360.80 g/mol
LogP2.60
Rot. Bonds4

About [4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone

[4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone (PubChem CID 75430648) has the molecular formula C17H17ClN4O3 and a molecular weight of 360.80 g/mol. Its IUPAC name is [4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone.

Molecular Properties

Compound Name[4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
PubChem CID75430648
Molecular FormulaC17H17ClN4O3
Molecular Weight360.80 g/mol
Exact Mass360.10
IUPAC Name[4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
SMILESO=C(c1ccncc1)N1CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])CC1
InChIInChI=1S/C17H17ClN4O3/c18-15-1-2-16(22(24)25)14(11-15)12-20-7-9-21(10-8-20)17(23)13-3-5-19-6-4-13/h1-6,11H,7-10,12H2
InChIKeyYBNJBOSFDFGBLZ-UHFFFAOYSA-N
XLogP2.60
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.80
LogP ≤ 52.60
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-[(4-chloro-2-methylphenyl)methyl]-1,4-diazepan-1-yl]-pyridin-4-ylmethanone
CID 86795937
1-[(5-chloro-2-nitrophenyl)methyl]-4-methylpiperidin-4-ol
CID 80701975
[4-[(3-chloro-4-fluorophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone
CID 86781778
(4-chlorophenyl)-[4-[(4-nitrophenyl)methyl]piperazin-1-yl]methanone
CID 43065648
(5-methylsulfanyl-2-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 35857642
(4-chloro-3-nitrophenyl)-[4-[(2-fluorophenyl)methyl]piperazin-1-yl]methanone
CID 19327502
(4-ethoxy-3-nitrophenyl)-[4-(pyridin-4-ylmethyl)piperazin-1-yl]methanone
CID 9226700
4-[[4-(2,4-dichlorobenzoyl)piperazin-1-yl]methyl]-3-nitrobenzamide
CID 37447538
[4-(2,5-dichlorobenzoyl)piperazin-1-yl]-pyridin-4-ylmethanone
CID 108536545
1-[4-(3-chlorobenzoyl)piperazin-1-yl]-2-(2-nitrophenyl)ethanone
CID 33135870
[4-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]piperazin-1-yl]-(3-methyl-4-nitrophenyl)methanone
CID 55501872
(4-benzylpiperazin-1-yl)-pyridin-4-ylmethanone;hydrochloride
CID 110755805

Frequently Asked Questions

What is the IUPAC name of [4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The IUPAC name of [4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone (CID 75430648) is [4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone.
What is the SMILES notation for [4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The canonical SMILES for [4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone is O=C(c1ccncc1)N1CCN(Cc2cc(Cl)ccc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
The InChIKey is YBNJBOSFDFGBLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClN4O3/c18-15-1-2-16(22(24)25)14(11-15)12-20-7-9-21(10-8-20)17(23)13-3-5-19-6-4-13/h1-6,11H,7-10,12H2.
What are the key properties of [4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone?
[4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone has a molecular weight of 360.80 g/mol, XLogP of 2.60, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(5-chloro-2-nitrophenyl)methyl]piperazin-1-yl]-pyridin-4-ylmethanone is sourced from PubChem (CID 75430648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).