[4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone

C20H23N5O3 — CID 26782974

IUPAC[4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1N1CCCC1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23N5O3/c26-20(16-6-5-9-21-19(16)23-10-3-4-11-23)24-14-12-22(13-15-24)17-7-1-2-8-18(17)25(27)28/h1-2,5-9H,3-4,10-15H2
InChIKeyDUPIGVNHAMTEDB-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.55
Rot. Bonds4

About [4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone

[4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone (PubChem CID 26782974) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is [4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone.

Molecular Properties

Compound Name[4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
PubChem CID26782974
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name[4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
SMILESO=C(c1cccnc1N1CCCC1)N1CCN(c2ccccc2[N+](=O)[O-])CC1
InChIInChI=1S/C20H23N5O3/c26-20(16-6-5-9-21-19(16)23-10-3-4-11-23)24-14-12-22(13-15-24)17-7-1-2-8-18(17)25(27)28/h1-2,5-9H,3-4,10-15H2
InChIKeyDUPIGVNHAMTEDB-UHFFFAOYSA-N
XLogP2.55
TPSA82.82 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.44
LogP ≤ 52.55
H-Bond Donors ≤ 50
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

(4-phenylpiperazin-1-yl)-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 8934171
[4-(3-nitro-2-pyridinyl)piperazin-1-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 55626636
2-[4-[3-(piperidine-1-carbonyl)-2-pyridinyl]-1,4-diazepan-1-yl]benzonitrile
CID 133328453
(2-morpholin-4-yl-3-pyridinyl)-[4-[2-nitro-4-(trifluoromethyl)phenyl]piperazin-1-yl]methanone
CID 30096157
phenyl-[4-(2-pyrrolidin-1-ylpyridine-3-carbonyl)piperazin-1-yl]methanone
CID 78806153
(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
1-[4-(2-piperidin-1-ylpyridine-3-carbonyl)-1,4-diazepan-1-yl]ethanone
CID 56813825
ethane;1-(2-nitrophenyl)piperidine
CID 177332919
[4-(2-chlorophenyl)piperazin-1-yl]-(2-fluoro-3-pyridinyl)methanone
CID 70315409
1-[4-(3-nitro-2-pyridinyl)piperazin-1-yl]prop-2-yn-1-one
CID 20763897
[4-(4-fluorophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone
CID 84575308
naphthalen-1-yl-[4-(4-nitro-3-piperidin-1-ylphenyl)piperazin-1-yl]methanone
CID 5174506

Frequently Asked Questions

What is the IUPAC name of [4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone?
The IUPAC name of [4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone (CID 26782974) is [4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone.
What is the SMILES notation for [4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone?
The canonical SMILES for [4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone is O=C(c1cccnc1N1CCCC1)N1CCN(c2ccccc2[N+](=O)[O-])CC1.
What is the InChIKey of [4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone?
The InChIKey is DUPIGVNHAMTEDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c26-20(16-6-5-9-21-19(16)23-10-3-4-11-23)24-14-12-22(13-15-24)17-7-1-2-8-18(17)25(27)28/h1-2,5-9H,3-4,10-15H2.
What are the key properties of [4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone?
[4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone has a molecular weight of 381.44 g/mol, XLogP of 2.55, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2-nitrophenyl)piperazin-1-yl]-(2-pyrrolidin-1-yl-3-pyridinyl)methanone is sourced from PubChem (CID 26782974), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).