4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one

C21H25N5O5 — CID 3510277

IUPAC4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESCCC1COC(=O)N1C1CCN(C(=O)Cn2ccc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C21H25N5O5/c1-2-16-14-31-21(28)25(16)17-7-10-23(11-8-17)20(27)13-24-12-9-19(22-24)15-3-5-18(6-4-15)26(29)30/h3-6,9,12,16-17H,2,7-8,10-11,13-14H2,1H3
InChIKeyAPCYAACCPUZRGZ-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.68
Rot. Bonds6

About 4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one

4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 3510277) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID3510277
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESCCC1COC(=O)N1C1CCN(C(=O)Cn2ccc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C21H25N5O5/c1-2-16-14-31-21(28)25(16)17-7-10-23(11-8-17)20(27)13-24-12-9-19(22-24)15-3-5-18(6-4-15)26(29)30/h3-6,9,12,16-17H,2,7-8,10-11,13-14H2,1H3
InChIKeyAPCYAACCPUZRGZ-UHFFFAOYSA-N
XLogP2.68
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.46
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3871358
4,4-dimethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 4657681
2-(2-morpholin-4-yl-2-oxoethyl)-6-(4-nitrophenyl)pyridazin-3-one
CID 7665412
(4R)-4-ethyl-3-(1-methylpiperidin-4-yl)-1,3-oxazolidin-2-one
CID 118303313
3-[1-(1-benzoylpiperidine-4-carbonyl)piperidin-4-yl]-4-ethyl-1,3-oxazolidin-2-one
CID 3861438
(3aS,8bR)-1-[1-[2-(3-pyridin-3-ylpyrazol-1-yl)acetyl]piperidin-4-yl]-4,8b-dihydro-3aH-indeno[1,2-d][1,3]oxazol-2-one
CID 74224484
1-[(2R)-2-methylmorpholin-4-yl]-2-[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]ethanone
CID 95383366
1,3-dimethyl-7-[2-[4-[(4R)-4-(2-methylpropyl)-2-oxo-1,3-oxazolidin-3-yl]piperidin-1-yl]-2-oxoethyl]purine-2,6-dione
CID 23854569
N-(5-chloro-2-methoxyphenyl)-4-(4-ethyl-2-oxo-1,3-oxazolidin-3-yl)piperidine-1-carboxamide
CID 3850323
4-methyl-3-[1-(3-methylsulfanylpropanoyl)piperidin-4-yl]-1,3-oxazolidin-2-one
CID 23826610
ethyl (2S)-2-[3-(4-nitrophenyl)-6-oxopyridazin-1-yl]propanoate
CID 7665302
ethyl 4-[3-chloro-4-(4-nitrophenyl)-2,5-dioxopyrrol-1-yl]piperidine-1-carboxylate
CID 110580638

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one (CID 3510277) is 4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one is CCC1COC(=O)N1C1CCN(C(=O)Cn2ccc(-c3ccc([N+](=O)[O-])cc3)n2)CC1.
What is the InChIKey of 4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is APCYAACCPUZRGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-2-16-14-31-21(28)25(16)17-7-10-23(11-8-17)20(27)13-24-12-9-19(22-24)15-3-5-18(6-4-15)26(29)30/h3-6,9,12,16-17H,2,7-8,10-11,13-14H2,1H3.
What are the key properties of 4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one has a molecular weight of 427.46 g/mol, XLogP of 2.68, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 3510277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).