(2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

C15H21N5O3 — CID 120994943

IUPAC(2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C15H21N5O3/c1-11-14(8-13(9-17-11)20(22)23)15(21)19-5-2-12(10-19)18-6-3-16-4-7-18/h8-9,12,16H,2-7,10H2,1H3
InChIKeyRISHHBJDQLIHQN-UHFFFAOYSA-N
MW319.37 g/mol
LogP0.42
Rot. Bonds3

About (2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone

(2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (PubChem CID 120994943) has the molecular formula C15H21N5O3 and a molecular weight of 319.37 g/mol. Its IUPAC name is (2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.

Molecular Properties

Compound Name(2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
PubChem CID120994943
Molecular FormulaC15H21N5O3
Molecular Weight319.37 g/mol
Exact Mass319.16
IUPAC Name(2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
SMILESCc1ncc([N+](=O)[O-])cc1C(=O)N1CCC(N2CCNCC2)C1
InChIInChI=1S/C15H21N5O3/c1-11-14(8-13(9-17-11)20(22)23)15(21)19-5-2-12(10-19)18-6-3-16-4-7-18/h8-9,12,16H,2-7,10H2,1H3
InChIKeyRISHHBJDQLIHQN-UHFFFAOYSA-N
XLogP0.42
TPSA91.61 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.37
LogP ≤ 50.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

(2-methyl-5-nitro-3-pyridinyl)-(3-methylpiperidin-1-yl)methanone
CID 47127870
(3-methyl-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997266
[3-(hydroxymethyl)piperidin-1-yl]-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 110886862
(4-amino-3,3-dimethylpiperidin-1-yl)-(2-methyl-5-nitro-3-pyridinyl)methanone
CID 120816896
(3-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996882
ethyl 3-nitro-5-(3-piperazin-1-ylpyrrolidine-1-carbonyl)benzoate
CID 120994504
[1-methyl-3-(4-nitrophenyl)pyrazol-4-yl]-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995584
(3-bromo-5-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120995986
(4-fluoro-2-nitrophenyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120997859
(4-nitro-1H-pyrazol-5-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120994785
(5-nitro-1-benzofuran-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone;hydrochloride
CID 120996770
(5-nitro-1-benzothiophen-2-yl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone
CID 120996833

Frequently Asked Questions

What is the IUPAC name of (2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The IUPAC name of (2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone (CID 120994943) is (2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone.
What is the SMILES notation for (2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The canonical SMILES for (2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is Cc1ncc([N+](=O)[O-])cc1C(=O)N1CCC(N2CCNCC2)C1.
What is the InChIKey of (2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
The InChIKey is RISHHBJDQLIHQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O3/c1-11-14(8-13(9-17-11)20(22)23)15(21)19-5-2-12(10-19)18-6-3-16-4-7-18/h8-9,12,16H,2-7,10H2,1H3.
What are the key properties of (2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone?
(2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone has a molecular weight of 319.37 g/mol, XLogP of 0.42, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-5-nitro-3-pyridinyl)-(3-piperazin-1-ylpyrrolidin-1-yl)methanone is sourced from PubChem (CID 120994943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).