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

C21H25N5O5 — CID 4657681

IUPAC4,4-dimethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC1(C)COC(=O)N1C1CCN(C(=O)Cn2ccc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C21H25N5O5/c1-21(2)14-31-20(28)25(21)16-7-10-23(11-8-16)19(27)13-24-12-9-18(22-24)15-3-5-17(6-4-15)26(29)30/h3-6,9,12,16H,7-8,10-11,13-14H2,1-2H3
InChIKeyCCKKHJFVSCPTKN-UHFFFAOYSA-N
MW427.46 g/mol
LogP2.68
Rot. Bonds5

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

4,4-dimethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one (PubChem CID 4657681) has the molecular formula C21H25N5O5 and a molecular weight of 427.46 g/mol. Its IUPAC name is 4,4-dimethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one.

Molecular Properties

Compound Name4,4-dimethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
PubChem CID4657681
Molecular FormulaC21H25N5O5
Molecular Weight427.46 g/mol
Exact Mass427.19
IUPAC Name4,4-dimethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
SMILESCC1(C)COC(=O)N1C1CCN(C(=O)Cn2ccc(-c3ccc([N+](=O)[O-])cc3)n2)CC1
InChIInChI=1S/C21H25N5O5/c1-21(2)14-31-20(28)25(21)16-7-10-23(11-8-16)19(27)13-24-12-9-18(22-24)15-3-5-17(6-4-15)26(29)30/h3-6,9,12,16H,7-8,10-11,13-14H2,1-2H3
InChIKeyCCKKHJFVSCPTKN-UHFFFAOYSA-N
XLogP2.68
TPSA110.81 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
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-ethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3510277
4-(2-methylpropyl)-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one
CID 3871358
7-[2-[4-(4,4-dimethyl-2-oxo-1,3-oxazolidin-3-yl)piperidin-1-yl]-2-oxoethyl]-1,3-dimethylpurine-2,6-dione
CID 23854247
2-(2-morpholin-4-yl-2-oxoethyl)-6-(4-nitrophenyl)pyridazin-3-one
CID 7665412
(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
2-[3-(3-nitrophenyl)pyrazol-1-yl]-1-(8-thiophen-2-ylsulfonyl-2,8-diazaspiro[4.5]decan-2-yl)ethanone
CID 3838322
2-[2-(4-methylpiperidin-1-yl)-2-oxoethyl]-5-nitroisoindole-1,3-dione
CID 2706933
N-(2-methoxyphenyl)-2-[2-[3-(3-nitrophenyl)pyrazol-1-yl]acetyl]-2,8-diazaspiro[4.5]decane-8-carboxamide
CID 3721950
2-[1-[[3-(4-nitrophenyl)-1,2,4-triazol-1-yl]methyl]piperidin-4-yl]-1-pyrrolidin-1-ylethanone
CID 55861475
1-(azetidin-1-yl)-2-(3-methylpyrazol-1-yl)ethanone
CID 91463068
2-[[4-methyl-5-(4-nitrophenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methylpiperidin-1-yl)ethanone
CID 134066157

Frequently Asked Questions

What is the IUPAC name of 4,4-dimethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The IUPAC name of 4,4-dimethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one (CID 4657681) is 4,4-dimethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one.
What is the SMILES notation for 4,4-dimethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The canonical SMILES for 4,4-dimethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one is CC1(C)COC(=O)N1C1CCN(C(=O)Cn2ccc(-c3ccc([N+](=O)[O-])cc3)n2)CC1.
What is the InChIKey of 4,4-dimethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
The InChIKey is CCKKHJFVSCPTKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N5O5/c1-21(2)14-31-20(28)25(21)16-7-10-23(11-8-16)19(27)13-24-12-9-18(22-24)15-3-5-17(6-4-15)26(29)30/h3-6,9,12,16H,7-8,10-11,13-14H2,1-2H3.
What are the key properties of 4,4-dimethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one?
4,4-dimethyl-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, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4,4-dimethyl-3-[1-[2-[3-(4-nitrophenyl)pyrazol-1-yl]acetyl]piperidin-4-yl]-1,3-oxazolidin-2-one is sourced from PubChem (CID 4657681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).