2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid

C12H11N3O5 — CID 116800744

IUPAC2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid
SMILESCCn1cc(Oc2ccc([N+](=O)[O-])cc2C(=O)O)cn1
InChIInChI=1S/C12H11N3O5/c1-2-14-7-9(6-13-14)20-11-4-3-8(15(18)19)5-10(11)12(16)17/h3-7H,2H2,1H3,(H,16,17)
InChIKeyOOJAHZSCHXYIML-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.30
Rot. Bonds5

About 2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid

2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid (PubChem CID 116800744) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid
PubChem CID116800744
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid
SMILESCCn1cc(Oc2ccc([N+](=O)[O-])cc2C(=O)O)cn1
InChIInChI=1S/C12H11N3O5/c1-2-14-7-9(6-13-14)20-11-4-3-8(15(18)19)5-10(11)12(16)17/h3-7H,2H2,1H3,(H,16,17)
InChIKeyOOJAHZSCHXYIML-UHFFFAOYSA-N
XLogP2.30
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 52.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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

5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid
CID 114896196
3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid
CID 116800786
1-[5-nitro-2-(1-propan-2-ylpyrazol-4-yl)oxyphenyl]ethanone
CID 116801632
2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 116800805
2-methoxy-5-nitrobenzoic acid;zinc
CID 67791241
4-[(2-bromo-4-nitrophenyl)methoxy]-1-ethylpyrazole
CID 116804773
2-(3,4-difluorophenoxy)-5-nitrobenzoic acid
CID 43399553
1-[2-(1-ethylpyrazol-4-yl)oxyphenyl]propan-1-one
CID 116801587
2-(3-fluoro-4-methylphenoxy)-5-nitrobenzoic acid
CID 107168817
2-[2-(1-methylpyrazol-4-yl)ethoxy]-5-nitrobenzoic acid
CID 103002877
[2-(1-methylpyrazol-4-yl)oxy-5-nitrophenyl]methanol
CID 116793025
2-acetyloxy-5-nitrobenzoic acid
CID 5211294

Frequently Asked Questions

What is the IUPAC name of 2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid?
The IUPAC name of 2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid (CID 116800744) is 2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid.
What is the SMILES notation for 2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid?
The canonical SMILES for 2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid is CCn1cc(Oc2ccc([N+](=O)[O-])cc2C(=O)O)cn1.
What is the InChIKey of 2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid?
The InChIKey is OOJAHZSCHXYIML-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-2-14-7-9(6-13-14)20-11-4-3-8(15(18)19)5-10(11)12(16)17/h3-7H,2H2,1H3,(H,16,17).
What are the key properties of 2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid?
2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid has a molecular weight of 277.24 g/mol, XLogP of 2.30, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid is sourced from PubChem (CID 116800744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).