4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide

C21H22N4O5 — CID 34584460

IUPAC4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCc2ccccc2Cn2cccn2)cc1OC
InChIInChI=1S/C21H22N4O5/c1-3-30-20-12-18(25(27)28)17(11-19(20)29-2)21(26)22-13-15-7-4-5-8-16(15)14-24-10-6-9-23-24/h4-12H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyVEXJLFHMVJRALG-UHFFFAOYSA-N
MW410.43 g/mol
LogP3.18
Rot. Bonds9

About 4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide

4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide (PubChem CID 34584460) has the molecular formula C21H22N4O5 and a molecular weight of 410.43 g/mol. Its IUPAC name is 4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide.

Molecular Properties

Compound Name4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
PubChem CID34584460
Molecular FormulaC21H22N4O5
Molecular Weight410.43 g/mol
Exact Mass410.16
IUPAC Name4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide
SMILESCCOc1cc([N+](=O)[O-])c(C(=O)NCc2ccccc2Cn2cccn2)cc1OC
InChIInChI=1S/C21H22N4O5/c1-3-30-20-12-18(25(27)28)17(11-19(20)29-2)21(26)22-13-15-7-4-5-8-16(15)14-24-10-6-9-23-24/h4-12H,3,13-14H2,1-2H3,(H,22,26)
InChIKeyVEXJLFHMVJRALG-UHFFFAOYSA-N
XLogP3.18
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.43
LogP ≤ 53.18
H-Bond Donors ≤ 51
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

N-[[2-(dimethylamino)-3-pyridinyl]methyl]-4-ethoxy-5-methoxy-2-nitrobenzamide
CID 55706298
5-methoxy-4-(methoxymethoxy)-2-nitro-N-[(2-pyrazol-1-yl-3-pyridinyl)methyl]benzamide
CID 91648292
N-[(1,3-diphenylpyrazol-4-yl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 24548719
4-ethoxy-5-methoxy-N-[(2-methoxy-4-pyridinyl)methyl]-2-nitrobenzamide
CID 55539218
4-ethoxy-5-methoxy-2-nitro-N-[(1-phenylpyrazol-4-yl)methyl]benzamide
CID 42044515
5-ethoxy-4-methoxy-N-[(6-methoxy-3-pyridinyl)methyl]-2-nitrobenzamide
CID 16962072
2-(2-nitrophenyl)-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]acetamide
CID 41419267
5-ethoxy-4-methoxy-2-nitro-N-(2-pyridin-2-ylethyl)benzamide
CID 24540627
4-ethoxy-5-methoxy-2-nitro-N-(4-pyrazol-1-ylphenyl)benzamide
CID 31907819
5-ethoxy-N-[(3-ethoxyphenyl)methyl]-4-methoxy-2-nitrobenzamide
CID 55745361
N-[(3-chlorophenyl)methyl]-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 9402079
5-ethoxy-N-(2-imidazo[1,2-a]pyridin-2-ylethyl)-4-methoxy-2-nitrobenzamide
CID 25429884

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The IUPAC name of 4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide (CID 34584460) is 4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide.
What is the SMILES notation for 4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The canonical SMILES for 4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide is CCOc1cc([N+](=O)[O-])c(C(=O)NCc2ccccc2Cn2cccn2)cc1OC.
What is the InChIKey of 4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
The InChIKey is VEXJLFHMVJRALG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O5/c1-3-30-20-12-18(25(27)28)17(11-19(20)29-2)21(26)22-13-15-7-4-5-8-16(15)14-24-10-6-9-23-24/h4-12H,3,13-14H2,1-2H3,(H,22,26).
What are the key properties of 4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide?
4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide has a molecular weight of 410.43 g/mol, XLogP of 3.18, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-5-methoxy-2-nitro-N-[[2-(pyrazol-1-ylmethyl)phenyl]methyl]benzamide is sourced from PubChem (CID 34584460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).