N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide

C21H22N4O3 — CID 46476583

IUPACN-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1cc(C)n(-c2ccc(CCNC(=O)c3cccc([N+](=O)[O-])c3C)cc2)n1
InChIInChI=1S/C21H22N4O3/c1-14-13-15(2)24(23-14)18-9-7-17(8-10-18)11-12-22-21(26)19-5-4-6-20(16(19)3)25(27)28/h4-10,13H,11-12H2,1-3H3,(H,22,26)
InChIKeyLVKRYJLBINCZJI-UHFFFAOYSA-N
MW378.43 g/mol
LogP3.68
Rot. Bonds6

About N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide

N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide (PubChem CID 46476583) has the molecular formula C21H22N4O3 and a molecular weight of 378.43 g/mol. Its IUPAC name is N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide.

Molecular Properties

Compound NameN-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
PubChem CID46476583
Molecular FormulaC21H22N4O3
Molecular Weight378.43 g/mol
Exact Mass378.17
IUPAC NameN-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
SMILESCc1cc(C)n(-c2ccc(CCNC(=O)c3cccc([N+](=O)[O-])c3C)cc2)n1
InChIInChI=1S/C21H22N4O3/c1-14-13-15(2)24(23-14)18-9-7-17(8-10-18)11-12-22-21(26)19-5-4-6-20(16(19)3)25(27)28/h4-10,13H,11-12H2,1-3H3,(H,22,26)
InChIKeyLVKRYJLBINCZJI-UHFFFAOYSA-N
XLogP3.68
TPSA90.06 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.43
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[3-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethylamino]-3-oxopropyl]-2-methylbenzamide
CID 46476253
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 55707242
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-sulfanylidene-1H-pyridine-3-carboxamide
CID 46476246
N-[2-[4-(cyclopentylsulfamoyl)phenyl]ethyl]-2-methyl-3-nitrobenzamide
CID 108736405
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-phenoxypyridine-3-carboxamide
CID 55723951
2-methyl-N-[[(2-methyl-3-nitrobenzoyl)amino]methyl]-3-nitrobenzamide
CID 134843322
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-5-(2-methoxyethylsulfamoyl)-2-methylbenzamide
CID 55707293
4-(3,5-dimethylpyrazol-1-yl)-N-[2-(4-pyrazol-1-ylphenyl)ethyl]benzamide
CID 41412823
2-methyl-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628231
N-(3-methoxypropyl)-2-methyl-3-nitrobenzamide
CID 2223736
N-[2-(3-chlorophenyl)-5-methylpyrazol-3-yl]-2-methyl-3-nitrobenzamide
CID 55377865
N-[2-(3,5-dimethylpyrazol-1-yl)-5-(trifluoromethyl)phenyl]-2-methyl-3-nitrobenzamide
CID 52647576

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
The IUPAC name of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide (CID 46476583) is N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide.
What is the SMILES notation for N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
The canonical SMILES for N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide is Cc1cc(C)n(-c2ccc(CCNC(=O)c3cccc([N+](=O)[O-])c3C)cc2)n1.
What is the InChIKey of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
The InChIKey is LVKRYJLBINCZJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3/c1-14-13-15(2)24(23-14)18-9-7-17(8-10-18)11-12-22-21(26)19-5-4-6-20(16(19)3)25(27)28/h4-10,13H,11-12H2,1-3H3,(H,22,26).
What are the key properties of N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide?
N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide has a molecular weight of 378.43 g/mol, XLogP of 3.68, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(3,5-dimethylpyrazol-1-yl)phenyl]ethyl]-2-methyl-3-nitrobenzamide is sourced from PubChem (CID 46476583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).