2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one

C11H11N3O4 — CID 56602417

IUPAC2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCOc1ccc([N+](=O)[O-])cc1-n1[nH]c(C)cc1=O
InChIInChI=1S/C11H11N3O4/c1-7-5-11(15)13(12-7)9-6-8(14(16)17)3-4-10(9)18-2/h3-6,12H,1-2H3
InChIKeyYQMWSAYFWGYWRP-UHFFFAOYSA-N
MW249.23 g/mol
LogP1.39
Rot. Bonds3

About 2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one

2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one (PubChem CID 56602417) has the molecular formula C11H11N3O4 and a molecular weight of 249.23 g/mol. Its IUPAC name is 2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one
PubChem CID56602417
Molecular FormulaC11H11N3O4
Molecular Weight249.23 g/mol
Exact Mass249.07
IUPAC Name2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one
SMILESCOc1ccc([N+](=O)[O-])cc1-n1[nH]c(C)cc1=O
InChIInChI=1S/C11H11N3O4/c1-7-5-11(15)13(12-7)9-6-8(14(16)17)3-4-10(9)18-2/h3-6,12H,1-2H3
InChIKeyYQMWSAYFWGYWRP-UHFFFAOYSA-N
XLogP1.39
TPSA90.16 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.23
LogP ≤ 51.39
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

2-(5-methyl-3-oxo-1H-pyrazol-2-yl)-5-nitrobenzenesulfonic acid
CID 2328106
(3aS,4R,7R,7aS)-2-(2-methoxy-5-nitrophenyl)-4,7-dimethyl-3a,7a-dihydro-4,7-epoxyisoindole-1,3-dione
CID 98070450
1-(2-methoxy-5-nitrophenyl)-3-methylpyrazole-4-carbaldehyde
CID 84617567
[1-(2-methoxy-5-nitrophenyl)-5-methyltriazol-4-yl]methanol
CID 82197517
4-(2-methoxy-5-nitrophenyl)piperazine-1-carboxylic acid
CID 90110418
[1-(2-methoxy-5-nitrophenyl)-3,5-dimethylpyrazol-4-yl]methanamine
CID 84760269
(1S,2S,6S,7S)-4-(2-methoxy-5-nitrophenyl)spiro[4-azatricyclo[5.2.1.02,6]dec-8-ene-10,1'-cyclopropane]-3,5-dione
CID 98070346
1-(2-methoxy-5-nitrophenyl)-4-propylpiperazine
CID 167339797
(3R)-1-(2-methoxy-5-nitrophenyl)-5-oxopyrrolidine-3-carbonyl chloride
CID 94075980
2-methoxy-4-nitrobenzaldehyde
CID 2759599
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
3-(2-methoxy-4-nitrophenyl)imidazolidine-2,4-dione
CID 107842288

Frequently Asked Questions

What is the IUPAC name of 2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one?
The IUPAC name of 2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one (CID 56602417) is 2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one.
What is the SMILES notation for 2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one?
The canonical SMILES for 2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one is COc1ccc([N+](=O)[O-])cc1-n1[nH]c(C)cc1=O.
What is the InChIKey of 2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one?
The InChIKey is YQMWSAYFWGYWRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O4/c1-7-5-11(15)13(12-7)9-6-8(14(16)17)3-4-10(9)18-2/h3-6,12H,1-2H3.
What are the key properties of 2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one?
2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one has a molecular weight of 249.23 g/mol, XLogP of 1.39, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methoxy-5-nitrophenyl)-5-methyl-1H-pyrazol-3-one is sourced from PubChem (CID 56602417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).