(2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one

C20H20N4O3 — CID 23658235

IUPAC(2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccccc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H20N4O3/c25-20(11-4-2-8-17-7-1-3-9-18(17)24(26)27)23-15-13-22(14-16-23)19-10-5-6-12-21-19/h1-12H,13-16H2/b8-2+,11-4+
InChIKeyAPHUBFYHUBPJKO-QCNCOMHOSA-N
MW364.41 g/mol
LogP2.91
Rot. Bonds5

About (2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one

(2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one (PubChem CID 23658235) has the molecular formula C20H20N4O3 and a molecular weight of 364.41 g/mol. Its IUPAC name is (2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one.

Molecular Properties

Compound Name(2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one
PubChem CID23658235
Molecular FormulaC20H20N4O3
Molecular Weight364.41 g/mol
Exact Mass364.15
IUPAC Name(2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one
SMILESO=C(/C=C/C=C/c1ccccc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1
InChIInChI=1S/C20H20N4O3/c25-20(11-4-2-8-17-7-1-3-9-18(17)24(26)27)23-15-13-22(14-16-23)19-10-5-6-12-21-19/h1-12H,13-16H2/b8-2+,11-4+
InChIKeyAPHUBFYHUBPJKO-QCNCOMHOSA-N
XLogP2.91
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.41
LogP ≤ 52.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

3-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 73422093
(E)-3-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 56537465
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1314318
(E)-1-(4-pyridin-2-ylpiperazin-1-yl)-3-quinolin-8-ylprop-2-en-1-one
CID 47019082
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
4,4,4-trifluoro-1-(4-pyridin-2-ylpiperazin-1-yl)but-2-en-1-one
CID 68640623
(2Z,4Z)-5-(2-nitrophenyl)penta-2,4-dienoic acid
CID 92533335
(E)-1-(4-ethylpiperazin-1-yl)-3-(2-nitrophenyl)prop-2-en-1-one
CID 889251
3-(3-bromophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 4076573
(E)-3-(2,4-dichlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 7974847

Frequently Asked Questions

What is the IUPAC name of (2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one?
The IUPAC name of (2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one (CID 23658235) is (2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one.
What is the SMILES notation for (2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one?
The canonical SMILES for (2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one is O=C(/C=C/C=C/c1ccccc1[N+](=O)[O-])N1CCN(c2ccccn2)CC1.
What is the InChIKey of (2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one?
The InChIKey is APHUBFYHUBPJKO-QCNCOMHOSA-N. The full InChI is InChI=1S/C20H20N4O3/c25-20(11-4-2-8-17-7-1-3-9-18(17)24(26)27)23-15-13-22(14-16-23)19-10-5-6-12-21-19/h1-12H,13-16H2/b8-2+,11-4+.
What are the key properties of (2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one?
(2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one has a molecular weight of 364.41 g/mol, XLogP of 2.91, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one is sourced from PubChem (CID 23658235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).