1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one

C20H24N4O3 — CID 119038250

IUPAC1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one
SMILESCCCC(C(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1)c1ccccn1
InChIInChI=1S/C20H24N4O3/c1-2-6-18(19-9-3-4-10-21-19)20(25)23-13-11-22(12-14-23)16-7-5-8-17(15-16)24(26)27/h3-5,7-10,15,18H,2,6,11-14H2,1H3
InChIKeyXMOKWWSDAFLVRB-UHFFFAOYSA-N
MW368.44 g/mol
LogP3.22
Rot. Bonds6

About 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one

1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one (PubChem CID 119038250) has the molecular formula C20H24N4O3 and a molecular weight of 368.44 g/mol. Its IUPAC name is 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one.

Molecular Properties

Compound Name1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one
PubChem CID119038250
Molecular FormulaC20H24N4O3
Molecular Weight368.44 g/mol
Exact Mass368.18
IUPAC Name1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one
SMILESCCCC(C(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1)c1ccccn1
InChIInChI=1S/C20H24N4O3/c1-2-6-18(19-9-3-4-10-21-19)20(25)23-13-11-22(12-14-23)16-7-5-8-17(15-16)24(26)27/h3-5,7-10,15,18H,2,6,11-14H2,1H3
InChIKeyXMOKWWSDAFLVRB-UHFFFAOYSA-N
XLogP3.22
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.44
LogP ≤ 53.22
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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Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one?
The IUPAC name of 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one (CID 119038250) is 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one.
What is the SMILES notation for 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one?
The canonical SMILES for 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one is CCCC(C(=O)N1CCN(c2cccc([N+](=O)[O-])c2)CC1)c1ccccn1.
What is the InChIKey of 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one?
The InChIKey is XMOKWWSDAFLVRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H24N4O3/c1-2-6-18(19-9-3-4-10-21-19)20(25)23-13-11-22(12-14-23)16-7-5-8-17(15-16)24(26)27/h3-5,7-10,15,18H,2,6,11-14H2,1H3.
What are the key properties of 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one?
1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one has a molecular weight of 368.44 g/mol, XLogP of 3.22, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitrophenyl)piperazin-1-yl]-2-pyridin-2-ylpentan-1-one is sourced from PubChem (CID 119038250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).