2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide

C18H16N4O5 — CID 17341695

IUPAC2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
SMILESCc1ccc(OCC(=O)NC2=NN(c3ccccc3)C(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O5/c1-12-7-8-15(14(9-12)22(25)26)27-11-17(23)19-16-10-18(24)21(20-16)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,20,23)
InChIKeyZJNGUHIMCUAMLW-UHFFFAOYSA-N
MW368.35 g/mol
LogP2.15
Rot. Bonds5

About 2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide

2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide (PubChem CID 17341695) has the molecular formula C18H16N4O5 and a molecular weight of 368.35 g/mol. Its IUPAC name is 2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide.

Molecular Properties

Compound Name2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
PubChem CID17341695
Molecular FormulaC18H16N4O5
Molecular Weight368.35 g/mol
Exact Mass368.11
IUPAC Name2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
SMILESCc1ccc(OCC(=O)NC2=NN(c3ccccc3)C(=O)C2)c([N+](=O)[O-])c1
InChIInChI=1S/C18H16N4O5/c1-12-7-8-15(14(9-12)22(25)26)27-11-17(23)19-16-10-18(24)21(20-16)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,20,23)
InChIKeyZJNGUHIMCUAMLW-UHFFFAOYSA-N
XLogP2.15
TPSA114.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500368.35
LogP ≤ 52.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het_5_B(4)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
CID 17341580
2-(4-bromophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide
CID 17341565
N-(4-acetylphenyl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8559480
N-(2-chloro-3-pyridinyl)-2-(4-methyl-2-nitrophenoxy)acetamide
CID 8560744
2-(2,4-dimethylphenoxy)-N-[5-oxo-1-(2,4,6-trichlorophenyl)-4H-pyrazol-3-yl]acetamide
CID 22967776
4-[4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]pyrazol-1-yl]butanoate
CID 6987802
5-hydroxy-2-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoic acid
CID 17296562
2-(4-methyl-2-nitrophenoxy)-N-(1-phenylethylideneamino)acetamide
CID 758143
N-[2-[(2-chlorophenyl)methyl]pyrazol-3-yl]-2-(4-methyl-2-nitrophenoxy)acetamide
CID 36643198
2-(4-chloro-2-nitrophenoxy)-N-(3,5-dimethylphenyl)acetamide
CID 7991036
2-(4-methyl-2-nitrophenoxy)-N-(2,3,4-trifluorophenyl)acetamide
CID 8538741
propan-2-yl 4-[[2-(4-methyl-2-nitrophenoxy)acetyl]amino]benzoate
CID 8564217

Frequently Asked Questions

What is the IUPAC name of 2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide?
The IUPAC name of 2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide (CID 17341695) is 2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide.
What is the SMILES notation for 2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide?
The canonical SMILES for 2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide is Cc1ccc(OCC(=O)NC2=NN(c3ccccc3)C(=O)C2)c([N+](=O)[O-])c1.
What is the InChIKey of 2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide?
The InChIKey is ZJNGUHIMCUAMLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16N4O5/c1-12-7-8-15(14(9-12)22(25)26)27-11-17(23)19-16-10-18(24)21(20-16)13-5-3-2-4-6-13/h2-9H,10-11H2,1H3,(H,19,20,23).
What are the key properties of 2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide?
2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide has a molecular weight of 368.35 g/mol, XLogP of 2.15, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methyl-2-nitrophenoxy)-N-(5-oxo-1-phenyl-4H-pyrazol-3-yl)acetamide is sourced from PubChem (CID 17341695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).