3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid

C12H11N3O5 — CID 116800786

IUPAC3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid
SMILESCCn1cc(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H11N3O5/c1-2-14-7-9(6-13-14)20-11-5-8(12(16)17)3-4-10(11)15(18)19/h3-7H,2H2,1H3,(H,16,17)
InChIKeyZPLDOQQDJBCRDO-UHFFFAOYSA-N
MW277.24 g/mol
LogP2.30
Rot. Bonds5

About 3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid

3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid (PubChem CID 116800786) has the molecular formula C12H11N3O5 and a molecular weight of 277.24 g/mol. Its IUPAC name is 3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid.

Molecular Properties

Compound Name3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid
PubChem CID116800786
Molecular FormulaC12H11N3O5
Molecular Weight277.24 g/mol
Exact Mass277.07
IUPAC Name3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid
SMILESCCn1cc(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H11N3O5/c1-2-14-7-9(6-13-14)20-11-5-8(12(16)17)3-4-10(11)15(18)19/h3-7H,2H2,1H3,(H,16,17)
InChIKeyZPLDOQQDJBCRDO-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

2-(1-ethylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116800744
3-[(5-bromo-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781366
3-[(5-chloro-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 82781472
3-[(1-methylpyrazol-4-yl)methoxy]-4-nitrobenzoic acid
CID 60693084
5-bromo-2-(1-ethylpyrazol-4-yl)oxybenzoic acid
CID 114896196
3-bromo-4-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 102765633
4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116792584
2-nitro-4-(1-propylpyrazol-4-yl)oxybenzoic acid
CID 116800805
3-[(1-ethylpyrazol-4-yl)oxymethyl]benzoic acid
CID 116800034
6-[(1-ethylpyrazol-4-yl)amino]-5-nitropyridine-3-carboxylic acid
CID 81438375
3-[(2R)-butan-2-yl]oxy-4-nitrobenzoic acid
CID 94357881
3-[(6-methyl-2-pyridinyl)oxy]-4-nitrobenzoic acid
CID 107078079

Frequently Asked Questions

What is the IUPAC name of 3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid?
The IUPAC name of 3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid (CID 116800786) is 3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid.
What is the SMILES notation for 3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid?
The canonical SMILES for 3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid is CCn1cc(Oc2cc(C(=O)O)ccc2[N+](=O)[O-])cn1.
What is the InChIKey of 3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid?
The InChIKey is ZPLDOQQDJBCRDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O5/c1-2-14-7-9(6-13-14)20-11-5-8(12(16)17)3-4-10(11)15(18)19/h3-7H,2H2,1H3,(H,16,17).
What are the key properties of 3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid?
3-(1-ethylpyrazol-4-yl)oxy-4-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 3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid is sourced from PubChem (CID 116800786), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).