3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one

C18H16ClFN4O3 — CID 69460035

IUPAC3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Cl)c1F)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H16ClFN4O3/c19-14-4-1-3-13(17(14)20)6-7-16(25)22-9-11-23(12-10-22)18-15(24(26)27)5-2-8-21-18/h1-8H,9-12H2
InChIKeyFJWICQVHMFXYGV-UHFFFAOYSA-N
MW390.80 g/mol
LogP3.14
Rot. Bonds4

About 3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one

3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one (PubChem CID 69460035) has the molecular formula C18H16ClFN4O3 and a molecular weight of 390.80 g/mol. Its IUPAC name is 3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one.

Molecular Properties

Compound Name3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one
PubChem CID69460035
Molecular FormulaC18H16ClFN4O3
Molecular Weight390.80 g/mol
Exact Mass390.09
IUPAC Name3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one
SMILESO=C(C=Cc1cccc(Cl)c1F)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H16ClFN4O3/c19-14-4-1-3-13(17(14)20)6-7-16(25)22-9-11-23(12-10-22)18-15(24(26)27)5-2-8-21-18/h1-8H,9-12H2
InChIKeyFJWICQVHMFXYGV-UHFFFAOYSA-N
XLogP3.14
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.80
LogP ≤ 53.14
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'}

Analyze 3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 73422093
(E)-3-(2-chlorophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 966115
(E)-1-[4-(4-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1314318
(E)-1-[4-(2-fluorophenyl)piperazin-1-yl]-3-(2-nitrophenyl)prop-2-en-1-one
CID 1309271
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 20763897
(E)-1-(4-acetylpiperazin-1-yl)-3-[2-(2-chlorophenyl)-3-nitrophenyl]prop-2-en-1-one
CID 173202751
(E)-3-(6-nitro-1,3-benzodioxol-5-yl)-1-(4-pyrimidin-2-ylpiperazin-1-yl)prop-2-en-1-one
CID 9269233
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one
CID 142827420
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
(2E,4E)-5-(2-nitrophenyl)-1-(4-pyridin-2-ylpiperazin-1-yl)penta-2,4-dien-1-one
CID 23658235
(E)-3-(2-nitrophenyl)-1-[4-(2-phenylpyrimidin-4-yl)piperazin-1-yl]prop-2-en-1-one
CID 56537465
3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 142827397

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one?
The IUPAC name of 3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one (CID 69460035) is 3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one.
What is the SMILES notation for 3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one?
The canonical SMILES for 3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one is O=C(C=Cc1cccc(Cl)c1F)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one?
The InChIKey is FJWICQVHMFXYGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClFN4O3/c19-14-4-1-3-13(17(14)20)6-7-16(25)22-9-11-23(12-10-22)18-15(24(26)27)5-2-8-21-18/h1-8H,9-12H2.
What are the key properties of 3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one?
3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one has a molecular weight of 390.80 g/mol, XLogP of 3.14, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-en-1-one is sourced from PubChem (CID 69460035), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).