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

C18H14ClFN4O3 — CID 142827434

IUPAC3-(4-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(Cl)cc1F)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H14ClFN4O3/c19-14-5-3-13(15(20)12-14)4-6-17(25)22-8-10-23(11-9-22)18-16(24(26)27)2-1-7-21-18/h1-3,5,7,12H,8-11H2
InChIKeyHEFSCWNRQORALT-UHFFFAOYSA-N
MW388.79 g/mol
LogP2.48
Rot. Bonds2

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

3-(4-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one (PubChem CID 142827434) has the molecular formula C18H14ClFN4O3 and a molecular weight of 388.79 g/mol. Its IUPAC name is 3-(4-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-(4-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
PubChem CID142827434
Molecular FormulaC18H14ClFN4O3
Molecular Weight388.79 g/mol
Exact Mass388.07
IUPAC Name3-(4-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(Cl)cc1F)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H14ClFN4O3/c19-14-5-3-13(15(20)12-14)4-6-17(25)22-8-10-23(11-9-22)18-16(24(26)27)2-1-7-21-18/h1-3,5,7,12H,8-11H2
InChIKeyHEFSCWNRQORALT-UHFFFAOYSA-N
XLogP2.48
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.79
LogP ≤ 52.48
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-(4-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one (CID 142827434) is 3-(4-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-(4-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-(4-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one is O=C(C#Cc1ccc(Cl)cc1F)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-(4-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one?
The InChIKey is HEFSCWNRQORALT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H14ClFN4O3/c19-14-5-3-13(15(20)12-14)4-6-17(25)22-8-10-23(11-9-22)18-16(24(26)27)2-1-7-21-18/h1-3,5,7,12H,8-11H2.
What are the key properties of 3-(4-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one?
3-(4-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one has a molecular weight of 388.79 g/mol, XLogP of 2.48, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-chloro-2-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 142827434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).