[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone

C20H23N5O3 — CID 52694230

IUPAC[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(N2CCN(c3ccccn3)CC2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C20H23N5O3/c26-20(24-9-3-4-10-24)17-15-16(6-7-18(17)25(27)28)22-11-13-23(14-12-22)19-5-1-2-8-21-19/h1-2,5-8,15H,3-4,9-14H2
InChIKeyIXTZEMIPIBDCFV-UHFFFAOYSA-N
MW381.44 g/mol
LogP2.55
Rot. Bonds4

About [2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone

[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 52694230) has the molecular formula C20H23N5O3 and a molecular weight of 381.44 g/mol. Its IUPAC name is [2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID52694230
Molecular FormulaC20H23N5O3
Molecular Weight381.44 g/mol
Exact Mass381.18
IUPAC Name[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(N2CCN(c3ccccn3)CC2)ccc1[N+](=O)[O-])N1CCCC1
InChIInChI=1S/C20H23N5O3/c26-20(24-9-3-4-10-24)17-15-16(6-7-18(17)25(27)28)22-11-13-23(14-12-22)19-5-1-2-8-21-19/h1-2,5-8,15H,3-4,9-14H2
InChIKeyIXTZEMIPIBDCFV-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

(2-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 16546256
[5-[4-(4-fluorophenyl)-1,4-diazepan-1-yl]-2-nitrophenyl]-pyrrolidin-1-ylmethanone
CID 87023526
4-[4-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]piperazin-1-yl]benzamide
CID 133307626
[4-(4-pyridin-2-ylpiperazin-1-yl)-2-pyridinyl]-pyrrolidin-1-ylmethanone
CID 109203677
(2-methyl-3,5-dinitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 78768583
(3-methyl-4-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 806858
(4-pyridin-2-ylpiperazin-1-yl)-(4-pyrrolidin-1-yl-2-pyridinyl)methanone
CID 109203865
1-[4-nitro-3-(pyrrolidine-1-carbonyl)phenyl]pyrrolidine-3-carboxylic acid
CID 122048607
(4-methyl-3-nitrophenyl)-(4-pyridin-2-ylpiperazin-1-yl)methanone
CID 878223
[2-nitro-5-[4-(1,3-thiazol-4-ylmethyl)-1,4-diazepan-1-yl]phenyl]-pyrrolidin-1-ylmethanone
CID 133276127
(5-hydrazinyl-2-nitrophenyl)-pyrrolidin-1-ylmethanone
CID 62236403
2-nitro-1-(4-pyridin-2-ylpiperazin-1-yl)ethanone
CID 108814544

Frequently Asked Questions

What is the IUPAC name of [2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone (CID 52694230) is [2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone is O=C(c1cc(N2CCN(c3ccccn3)CC2)ccc1[N+](=O)[O-])N1CCCC1.
What is the InChIKey of [2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is IXTZEMIPIBDCFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H23N5O3/c26-20(24-9-3-4-10-24)17-15-16(6-7-18(17)25(27)28)22-11-13-23(14-12-22)19-5-1-2-8-21-19/h1-2,5-8,15H,3-4,9-14H2.
What are the key properties of [2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone?
[2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone 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 [2-nitro-5-(4-pyridin-2-ylpiperazin-1-yl)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 52694230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).