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

C18H15FN4O3 — CID 142827397

IUPAC3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(F)cc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H15FN4O3/c19-15-6-3-14(4-7-15)5-8-17(24)21-10-12-22(13-11-21)18-16(23(25)26)2-1-9-20-18/h1-4,6-7,9H,10-13H2
InChIKeyNRPFLNCWGHYKFN-UHFFFAOYSA-N
MW354.34 g/mol
LogP1.83
Rot. Bonds2

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

3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one (PubChem CID 142827397) has the molecular formula C18H15FN4O3 and a molecular weight of 354.34 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one.

Molecular Properties

Compound Name3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
PubChem CID142827397
Molecular FormulaC18H15FN4O3
Molecular Weight354.34 g/mol
Exact Mass354.11
IUPAC Name3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
SMILESO=C(C#Cc1ccc(F)cc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1
InChIInChI=1S/C18H15FN4O3/c19-15-6-3-14(4-7-15)5-8-17(24)21-10-12-22(13-11-21)18-16(23(25)26)2-1-9-20-18/h1-4,6-7,9H,10-13H2
InChIKeyNRPFLNCWGHYKFN-UHFFFAOYSA-N
XLogP1.83
TPSA79.58 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.34
LogP ≤ 51.83
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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Related Compounds

1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]but-2-yn-1-one
CID 142827420
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 20763897
ethane;1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]ethanone;propane
CID 142827395
5-[4-(3-nitro-2-pyridinyl)piperazine-1-carbonyl]-1H-pyridin-2-one
CID 75416869
2-amino-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]propan-1-one
CID 61260513
[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55626636
3-(2-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;3-(4-methoxyphenyl)-1-[4-(6-methyl-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one;1-[4-(2-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine;1-[4-(4-methylphenyl)but-1-en-3-yn-2-yl]-4-(3-nitro-2-pyridinyl)piperazine
CID 160948828
3-(2-nitrophenyl)-1-[4-(1,3-thiazol-2-yl)piperazin-1-yl]prop-2-yn-1-one
CID 68530752
1-(4-fluoro-2-methoxyphenyl)-4-(3-nitro-2-pyridinyl)piperazine
CID 133315780
1-[4-(5-nitro-1,3-thiazol-2-yl)piperazin-1-yl]-3-phenylprop-2-yn-1-one
CID 11515675
1-[3-fluoro-4-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]phenyl]ethanone
CID 26447870
methyl-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]borinic acid
CID 20763912

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one?
The IUPAC name of 3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one (CID 142827397) is 3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one.
What is the SMILES notation for 3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one?
The canonical SMILES for 3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one is O=C(C#Cc1ccc(F)cc1)N1CCN(c2ncccc2[N+](=O)[O-])CC1.
What is the InChIKey of 3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one?
The InChIKey is NRPFLNCWGHYKFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15FN4O3/c19-15-6-3-14(4-7-15)5-8-17(24)21-10-12-22(13-11-21)18-16(23(25)26)2-1-9-20-18/h1-4,6-7,9H,10-13H2.
What are the key properties of 3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one?
3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one has a molecular weight of 354.34 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-fluorophenyl)-1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one is sourced from PubChem (CID 142827397), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).