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

C12H11N3O6 — CID 103080460

IUPAC4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Oc2nn(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O6/c1-14-6-9(15(18)19)11(13-14)21-10-5-7(20-2)3-4-8(10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyQHMGAZRNENDSHS-UHFFFAOYSA-N
MW293.24 g/mol
LogP1.83
Rot. Bonds5

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

4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid (PubChem CID 103080460) has the molecular formula C12H11N3O6 and a molecular weight of 293.24 g/mol. Its IUPAC name is 4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid.

Molecular Properties

Compound Name4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
PubChem CID103080460
Molecular FormulaC12H11N3O6
Molecular Weight293.24 g/mol
Exact Mass293.06
IUPAC Name4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
SMILESCOc1ccc(C(=O)O)c(Oc2nn(C)cc2[N+](=O)[O-])c1
InChIInChI=1S/C12H11N3O6/c1-14-6-9(15(18)19)11(13-14)21-10-5-7(20-2)3-4-8(10)12(16)17/h3-6H,1-2H3,(H,16,17)
InChIKeyQHMGAZRNENDSHS-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'}

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Related Compounds

4-methoxy-2-[(3-nitro-2-pyridinyl)oxy]benzoic acid
CID 61395996
3-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
CID 103080461
2-(5-chloro-2-nitrophenoxy)-4-methoxybenzoic acid
CID 14489875
5-(1-methyl-4-nitropyrazol-3-yl)oxypyridine-3-carboxylic acid
CID 103080470
3-(4-iodophenoxy)-1-methyl-4-nitropyrazole
CID 103079501
2-fluoro-6-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid
CID 107016353
2,4-dimethoxybenzoic acid
CID 7052
2,4-dimethoxybenzoic acid
CID 67450326
4-methoxy-2-pyridin-4-yloxybenzoic acid
CID 58236553
2-(3,5-dichlorophenoxy)-4-methoxybenzoic acid
CID 81309181
2-[(4-chloro-6-methoxy-1,3,5-triazin-2-yl)oxy]-4-methoxybenzoic acid
CID 62857687
4-methoxy-2-pyrimidin-4-yloxybenzoic acid
CID 55134188

Frequently Asked Questions

What is the IUPAC name of 4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid?
The IUPAC name of 4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid (CID 103080460) is 4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid.
What is the SMILES notation for 4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid?
The canonical SMILES for 4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid is COc1ccc(C(=O)O)c(Oc2nn(C)cc2[N+](=O)[O-])c1.
What is the InChIKey of 4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid?
The InChIKey is QHMGAZRNENDSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O6/c1-14-6-9(15(18)19)11(13-14)21-10-5-7(20-2)3-4-8(10)12(16)17/h3-6H,1-2H3,(H,16,17).
What are the key properties of 4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid?
4-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 4-methoxy-2-(1-methyl-4-nitropyrazol-3-yl)oxybenzoic acid is sourced from PubChem (CID 103080460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).