[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate

C16H18N4O6 — CID 7696267

IUPAC[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O6/c1-10-16(11(2)19(3)18-10)17-14(21)8-26-15(22)9-25-13-7-5-4-6-12(13)20(23)24/h4-7H,8-9H2,1-3H3,(H,17,21)
InChIKeyVPBFVLAFAJNDIU-UHFFFAOYSA-N
MW362.34 g/mol
LogP1.51
Rot. Bonds7

About [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate

[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate (PubChem CID 7696267) has the molecular formula C16H18N4O6 and a molecular weight of 362.34 g/mol. Its IUPAC name is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate.

Molecular Properties

Compound Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate
PubChem CID7696267
Molecular FormulaC16H18N4O6
Molecular Weight362.34 g/mol
Exact Mass362.12
IUPAC Name[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate
SMILESCc1nn(C)c(C)c1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O6/c1-10-16(11(2)19(3)18-10)17-14(21)8-26-15(22)9-25-13-7-5-4-6-12(13)20(23)24/h4-7H,8-9H2,1-3H3,(H,17,21)
InChIKeyVPBFVLAFAJNDIU-UHFFFAOYSA-N
XLogP1.51
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.34
LogP ≤ 51.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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-(5-fluoro-2-nitrophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 7701837
[2-(2-methylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626764
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 3-(2-methylphenoxy)propanoate
CID 7703650
[2-[2-[[2-[2-(2-nitrophenoxy)acetyl]oxyacetyl]amino]ethylamino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 16540047
[2-(2,5-dimethylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 2626827
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-phenylacetate
CID 7697898
[2-(4-tert-butylanilino)-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 7789063
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 4-methylsulfanyl-3-nitrobenzoate
CID 7715938
[2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]-2-oxoethyl] 2-(2-nitrophenoxy)acetate
CID 32683930
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-[(2,2-dimethyl-3H-1-benzofuran-7-yl)oxy]acetate
CID 7702216
N-(3,5-dimethyl-1-phenylpyrazol-4-yl)-2-(2-methyl-3-nitrophenoxy)acetamide
CID 55867965
[2-oxo-2-(2-phenylanilino)ethyl] 2-(2-nitrophenoxy)acetate
CID 7788820

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate?
The IUPAC name of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate (CID 7696267) is [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate.
What is the SMILES notation for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate?
The canonical SMILES for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate is Cc1nn(C)c(C)c1NC(=O)COC(=O)COc1ccccc1[N+](=O)[O-].
What is the InChIKey of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate?
The InChIKey is VPBFVLAFAJNDIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O6/c1-10-16(11(2)19(3)18-10)17-14(21)8-26-15(22)9-25-13-7-5-4-6-12(13)20(23)24/h4-7H,8-9H2,1-3H3,(H,17,21).
What are the key properties of [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate?
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate has a molecular weight of 362.34 g/mol, XLogP of 1.51, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate is sourced from PubChem (CID 7696267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).