(4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C15H19FN4O3 — CID 120997859

IUPAC(4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(F)cc1[N+](=O)[O-])N1CCC(N2CCNCC2)C1
InChIInChI=1S/C15H19FN4O3/c16-11-1-2-13(14(9-11)20(22)23)15(21)19-6-3-12(10-19)18-7-4-17-5-8-18/h1-2,9,12,17H,3-8,10H2
InChIKeyVSCPRABFUHQCNM-UHFFFAOYSA-N
MW322.34 g/mol
LogP0.85
Rot. Bonds3

About (4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

(4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120997859) has the molecular formula C15H19FN4O3 and a molecular weight of 322.34 g/mol. Its IUPAC name is (4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120997859
Molecular FormulaC15H19FN4O3
Molecular Weight322.34 g/mol
Exact Mass322.14
IUPAC Name(4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESO=C(c1ccc(F)cc1[N+](=O)[O-])N1CCC(N2CCNCC2)C1
InChIInChI=1S/C15H19FN4O3/c16-11-1-2-13(14(9-11)20(22)23)15(21)19-6-3-12(10-19)18-7-4-17-5-8-18/h1-2,9,12,17H,3-8,10H2
InChIKeyVSCPRABFUHQCNM-UHFFFAOYSA-N
XLogP0.85
TPSA78.72 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.34
LogP ≤ 50.85
H-Bond Donors ≤ 51
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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Related Compounds

[(3S)-3-aminopyrrolidin-1-yl]-(4-fluoro-2-nitrophenyl)methanone;hydrochloride
CID 119934188
(4-chloro-2-fluorophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995650
azepan-1-yl-(4-fluoro-2-nitrophenyl)methanone
CID 115692646
(4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994785
(2,5-difluorophenyl)-(3-pyrrolidin-1-ylpyrrolidin-1-yl)methanone
CID 75977527
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
(2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994943
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995584
(5-nitrothiophen-3-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120997241
(5-fluoro-2-nitrophenyl)-[(3S)-3-methylpiperazin-1-yl]methanone
CID 81427969
(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997266
(2-chloro-5-methylsulfanylphenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997116

Frequently Asked Questions

What is the IUPAC name of (4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120997859) is (4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is O=C(c1ccc(F)cc1[N+](=O)[O-])N1CCC(N2CCNCC2)C1.
What is the InChIKey of (4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is VSCPRABFUHQCNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19FN4O3/c16-11-1-2-13(14(9-11)20(22)23)15(21)19-6-3-12(10-19)18-7-4-17-5-8-18/h1-2,9,12,17H,3-8,10H2.
What are the key properties of (4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
(4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 322.34 g/mol, XLogP of 0.85, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120997859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).