3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid

C12H11N3O6 — CID 103080461

IUPAC3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1Oc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O6/c1-14-6-8(15(18)19)11(13-14)21-10-7(12(16)17)4-3-5-9(10)20-2/h3-6H,1-2H3,(H,16,17)
InChIKeyHESSUIOKMDMRPX-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.83
Rot. Bonds5

About 3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid

3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid (PubChem CID 103080461) has the molecular formula C12H11N3O6 and a molecular weight of 293.24 g/mol. Its IUPAC name is 3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid.

Molecular Properties

Compound Name3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
PubChem CID103080461
Molecular FormulaC12H11N3O6
Molecular Weight293.24 g/mol
Exact Mass293.06
IUPAC Name3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
SMILESCOc1cccc(C(=O)O)c1Oc1nn(C)cc1[N+](=O)[O-]
InChIInChI=1S/C12H11N3O6/c1-14-6-8(15(18)19)11(13-14)21-10-7(12(16)17)4-3-5-9(10)20-2/h3-6H,1-2H3,(H,16,17)
InChIKeyHESSUIOKMDMRPX-UHFFFAOYSA-N
XLogP1.83
TPSA116.72 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.24
LogP ≤ 51.83
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'}

Analyze 3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
CID 103080460
2-fluoro-6-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
CID 107016353
2-[(3-carbamoyl-2-pyridinyl)oxy]-3-methoxybenzoic acid
CID 61395782
2-(4-cyanopyridazin-3-yl)oxy-3-methoxybenzoic acid
CID 80516276
2-(2,3-dimethylphenoxy)-3-nitrobenzoic acid
CID 115930683
2,3-dimethoxybenzoic acid;platinum;hydrate
CID 174478854
5-(1-methyl-4-nitropyrazol-3-yl)oxypyridine-3-carboxylic acid
CID 103080470
4,5-dimethoxyphthalic acid;3-nitrophthalic acid
CID 158686651
2-(2-methyl-6-nitrophenoxy)benzoic acid
CID 115554008
2-[(5-bromo-6-oxo-1H-pyrimidin-4-yl)oxy]-3-methoxybenzoic acid
CID 114585664
3-(4-iodophenoxy)-1-methyl-4-nitropyrazole
CID 103079501
3-(2-methoxyphenyl)-2-nitrobenzoic acid
CID 141393967

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid?
The IUPAC name of 3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid (CID 103080461) is 3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid.
What is the SMILES notation for 3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid?
The canonical SMILES for 3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid is COc1cccc(C(=O)O)c1Oc1nn(C)cc1[N+](=O)[O-].
What is the InChIKey of 3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid?
The InChIKey is HESSUIOKMDMRPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6/c1-14-6-8(15(18)19)11(13-14)21-10-7(12(16)17)4-3-5-9(10)20-2/h3-6H,1-2H3,(H,16,17).
What are the key properties of 3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid?
3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid has a molecular weight of 293.24 g/mol, XLogP of 1.83, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid is sourced from PubChem (CID 103080461), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).