N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide

C25H22N4O5 — CID 112833460

IUPACN-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide
SMILESCOc1ccccc1-c1cc(NC(=O)COc2ccccc2[N+](=O)[O-])n(-c2ccc(C)cc2)n1
InChIInChI=1S/C25H22N4O5/c1-17-11-13-18(14-12-17)28-24(15-20(27-28)19-7-3-5-9-22(19)33-2)26-25(30)16-34-23-10-6-4-8-21(23)29(31)32/h3-15H,16H2,1-2H3,(H,26,30)
InChIKeyNWRUNSCKJIORMG-UHFFFAOYSA-N
MW458.47 g/mol
LogP4.78
Rot. Bonds8

About N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide

N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide (PubChem CID 112833460) has the molecular formula C25H22N4O5 and a molecular weight of 458.47 g/mol. Its IUPAC name is N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide.

Molecular Properties

Compound NameN-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide
PubChem CID112833460
Molecular FormulaC25H22N4O5
Molecular Weight458.47 g/mol
Exact Mass458.16
IUPAC NameN-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide
SMILESCOc1ccccc1-c1cc(NC(=O)COc2ccccc2[N+](=O)[O-])n(-c2ccc(C)cc2)n1
InChIInChI=1S/C25H22N4O5/c1-17-11-13-18(14-12-17)28-24(15-20(27-28)19-7-3-5-9-22(19)33-2)26-25(30)16-34-23-10-6-4-8-21(23)29(31)32/h3-15H,16H2,1-2H3,(H,26,30)
InChIKeyNWRUNSCKJIORMG-UHFFFAOYSA-N
XLogP4.78
TPSA108.52 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.47
LogP ≤ 54.78
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-(4-fluorophenyl)-5-methylpyrazol-3-yl]-2-(5-methyl-2-nitrophenoxy)acetamide
CID 41459403
N-[3-(2,5-dimethylphenyl)-1-phenylpyrazol-5-yl]-2-[(2-nitro-3-pyridinyl)oxy]acetamide
CID 43032827
N-[2-(4,6-dimethylpyrimidin-2-yl)-5-methylpyrazol-3-yl]-2-(2-nitrophenoxy)acetamide
CID 17416315
N-[5-methyl-2-(4-methylphenyl)pyrazol-3-yl]-2-(2-nitro-4-sulfamoylphenoxy)acetamide
CID 55528814
N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-6-(trifluoromethyl)pyridine-3-carboxamide
CID 112833487
methyl 3-[2-[[2-(4-fluorophenyl)-5-methylpyrazol-3-yl]amino]-2-oxoethoxy]-4-nitrobenzoate
CID 55753214
N-(5-methyl-2-pyridinyl)-2-(2-nitrophenoxy)acetamide
CID 2319869
N-(3,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500616
N-(2-hydroxy-4-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 46663706
N-(2-chloro-4-methylphenyl)-2-(2-nitrophenoxy)acetamide
CID 2500579
N-(5-chloro-2,4-dimethoxyphenyl)-2-(2-nitrophenoxy)acetamide
CID 7751407
[2-[[3-(4-methylphenyl)-1-phenylpyrazol-5-yl]amino]-2-oxoethyl] 2-(2-amino-2-oxoethoxy)benzoate
CID 46641122

Frequently Asked Questions

What is the IUPAC name of N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide?
The IUPAC name of N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide (CID 112833460) is N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide.
What is the SMILES notation for N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide?
The canonical SMILES for N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide is COc1ccccc1-c1cc(NC(=O)COc2ccccc2[N+](=O)[O-])n(-c2ccc(C)cc2)n1.
What is the InChIKey of N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide?
The InChIKey is NWRUNSCKJIORMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22N4O5/c1-17-11-13-18(14-12-17)28-24(15-20(27-28)19-7-3-5-9-22(19)33-2)26-25(30)16-34-23-10-6-4-8-21(23)29(31)32/h3-15H,16H2,1-2H3,(H,26,30).
What are the key properties of N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide?
N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide has a molecular weight of 458.47 g/mol, XLogP of 4.78, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(2-methoxyphenyl)-1-(4-methylphenyl)pyrazol-5-yl]-2-(2-nitrophenoxy)acetamide is sourced from PubChem (CID 112833460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).