4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide

C17H21N5O5 — CID 9153012

IUPAC4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCC(=O)Nc2c(C)nn(C)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O5/c1-5-27-14-7-6-12(8-13(14)22(25)26)17(24)18-9-15(23)19-16-10(2)20-21(4)11(16)3/h6-8H,5,9H2,1-4H3,(H,18,24)(H,19,23)
InChIKeyXGFVCSNXWNVONM-UHFFFAOYSA-N
MW375.39 g/mol
LogP1.71
Rot. Bonds7

About 4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide

4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide (PubChem CID 9153012) has the molecular formula C17H21N5O5 and a molecular weight of 375.39 g/mol. Its IUPAC name is 4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide
PubChem CID9153012
Molecular FormulaC17H21N5O5
Molecular Weight375.39 g/mol
Exact Mass375.15
IUPAC Name4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide
SMILESCCOc1ccc(C(=O)NCC(=O)Nc2c(C)nn(C)c2C)cc1[N+](=O)[O-]
InChIInChI=1S/C17H21N5O5/c1-5-27-14-7-6-12(8-13(14)22(25)26)17(24)18-9-15(23)19-16-10(2)20-21(4)11(16)3/h6-8H,5,9H2,1-4H3,(H,18,24)(H,19,23)
InChIKeyXGFVCSNXWNVONM-UHFFFAOYSA-N
XLogP1.71
TPSA128.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.39
LogP ≤ 51.71
H-Bond Donors ≤ 52
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

[(2S)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 8973121
[(2R)-1-oxo-1-[(1,3,5-trimethylpyrazol-4-yl)amino]propan-2-yl] 4-ethoxy-3-nitrobenzoate
CID 8973123
3-methyl-4-nitro-N-(1,3,5-trimethylpyrazol-4-yl)benzamide
CID 9247878
2-[[2-(2-ethoxyphenoxy)acetyl]amino]-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 8810901
4-methylsulfonyl-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide
CID 9152515
4-ethoxy-N-(3-methoxypropyl)-3-nitrobenzamide
CID 39752649
N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide
CID 51112941
4-methyl-N-[2-[(1-methylpyrazol-3-yl)amino]-2-oxoethyl]-3-nitrobenzamide
CID 16962883
4-ethoxy-N-[(2-methyl-1,3-thiazol-5-yl)methyl]-3-nitrobenzamide
CID 86836288
2-(5-fluoro-2-nitrophenoxy)-N-(1,3,5-trimethylpyrazol-4-yl)acetamide
CID 7701837
5-[(4-methyl-2-nitrophenoxy)methyl]-N-(1,3,5-trimethylpyrazol-4-yl)furan-2-carboxamide
CID 19393403
[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl] 2-(2-nitrophenoxy)acetate
CID 7696267

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide?
The IUPAC name of 4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide (CID 9153012) is 4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide.
What is the SMILES notation for 4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide?
The canonical SMILES for 4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide is CCOc1ccc(C(=O)NCC(=O)Nc2c(C)nn(C)c2C)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide?
The InChIKey is XGFVCSNXWNVONM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21N5O5/c1-5-27-14-7-6-12(8-13(14)22(25)26)17(24)18-9-15(23)19-16-10(2)20-21(4)11(16)3/h6-8H,5,9H2,1-4H3,(H,18,24)(H,19,23).
What are the key properties of 4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide?
4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide has a molecular weight of 375.39 g/mol, XLogP of 1.71, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-3-nitro-N-[2-oxo-2-[(1,3,5-trimethylpyrazol-4-yl)amino]ethyl]benzamide is sourced from PubChem (CID 9153012), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).