N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide

C20H20N4O4 — CID 51112941

IUPACN-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cc(C)nn2Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O4/c1-3-28-18-10-9-16(12-17(18)24(26)27)20(25)21-19-11-14(2)22-23(19)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,21,25)
InChIKeyNNLRROAAGDJYRW-UHFFFAOYSA-N
MW380.40 g/mol
LogP3.80
Rot. Bonds7

About N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide

N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide (PubChem CID 51112941) has the molecular formula C20H20N4O4 and a molecular weight of 380.40 g/mol. Its IUPAC name is N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide.

Molecular Properties

Compound NameN-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide
PubChem CID51112941
Molecular FormulaC20H20N4O4
Molecular Weight380.40 g/mol
Exact Mass380.15
IUPAC NameN-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide
SMILESCCOc1ccc(C(=O)Nc2cc(C)nn2Cc2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C20H20N4O4/c1-3-28-18-10-9-16(12-17(18)24(26)27)20(25)21-19-11-14(2)22-23(19)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,21,25)
InChIKeyNNLRROAAGDJYRW-UHFFFAOYSA-N
XLogP3.80
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.40
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-benzyl-5-methylpyrazol-3-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55551943
N'-benzoyl-4-ethoxy-3-nitrobenzohydrazide
CID 9391903
N-(2-benzyl-5-methylpyrazol-3-yl)-2-(2-nitrophenyl)acetamide
CID 55551404
N-(2-benzyl-5-methylpyrazol-3-yl)-3-(diethylsulfamoyl)-4-methoxybenzamide
CID 55550889
N-(1-benzyl-3-tert-butylpyrazol-5-yl)-5-ethoxy-4-methoxy-2-nitrobenzamide
CID 55555243
N-[2-[(2-benzyl-5-methylpyrazol-3-yl)amino]-2-oxoethyl]-4-ethoxybenzamide
CID 47022209
ethyl 4-[(3-nitro-4-phenylmethoxybenzoyl)amino]benzoate
CID 66788761
N-(2-benzyl-5-methylpyrazol-3-yl)-3-(2-nitroanilino)propanamide
CID 55550892
N-(2,5-dimethylpyrazol-3-yl)-3,4-diethoxybenzamide
CID 35291217
N-(2-benzyl-5-methylpyrazol-3-yl)-1-(4-nitrophenyl)pyrazole-4-carboxamide
CID 55761860
4-ethoxy-N-(6-methylpyridin-1-ium-2-yl)-3-nitrobenzamide
CID 5171483
N-(1,3-benzothiazol-2-yl)-4-ethoxy-3-nitrobenzamide
CID 9391634

Frequently Asked Questions

What is the IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide?
The IUPAC name of N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide (CID 51112941) is N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide.
What is the SMILES notation for N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide?
The canonical SMILES for N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide is CCOc1ccc(C(=O)Nc2cc(C)nn2Cc2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide?
The InChIKey is NNLRROAAGDJYRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H20N4O4/c1-3-28-18-10-9-16(12-17(18)24(26)27)20(25)21-19-11-14(2)22-23(19)13-15-7-5-4-6-8-15/h4-12H,3,13H2,1-2H3,(H,21,25).
What are the key properties of N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide?
N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide has a molecular weight of 380.40 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-benzyl-5-methylpyrazol-3-yl)-4-ethoxy-3-nitrobenzamide is sourced from PubChem (CID 51112941), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).