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

C12H10FN3O5 — CID 116800751

IUPAC5-(1-ethylpyrazol-4-yl)oxy-2-fluoro-4-nitrobenzoic acid
SMILESCCn1cc(Oc2cc(C(=O)O)c(F)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H10FN3O5/c1-2-15-6-7(5-14-15)21-11-3-8(12(17)18)9(13)4-10(11)16(19)20/h3-6H,2H2,1H3,(H,17,18)
InChIKeyJTKJVPRLULXZAC-UHFFFAOYSA-N
MW295.23 g/mol
LogP2.44
Rot. Bonds5

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

5-(1-ethylpyrazol-4-yl)oxy-2-fluoro-4-nitrobenzoic acid (PubChem CID 116800751) has the molecular formula C12H10FN3O5 and a molecular weight of 295.23 g/mol. Its IUPAC name is 5-(1-ethylpyrazol-4-yl)oxy-2-fluoro-4-nitrobenzoic acid.

Molecular Properties

Compound Name5-(1-ethylpyrazol-4-yl)oxy-2-fluoro-4-nitrobenzoic acid
PubChem CID116800751
Molecular FormulaC12H10FN3O5
Molecular Weight295.23 g/mol
Exact Mass295.06
IUPAC Name5-(1-ethylpyrazol-4-yl)oxy-2-fluoro-4-nitrobenzoic acid
SMILESCCn1cc(Oc2cc(C(=O)O)c(F)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C12H10FN3O5/c1-2-15-6-7(5-14-15)21-11-3-8(12(17)18)9(13)4-10(11)16(19)20/h3-6H,2H2,1H3,(H,17,18)
InChIKeyJTKJVPRLULXZAC-UHFFFAOYSA-N
XLogP2.44
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.23
LogP ≤ 52.44
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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Frequently Asked Questions

What is the IUPAC name of 5-(1-ethylpyrazol-4-yl)oxy-2-fluoro-4-nitrobenzoic acid?
The IUPAC name of 5-(1-ethylpyrazol-4-yl)oxy-2-fluoro-4-nitrobenzoic acid (CID 116800751) is 5-(1-ethylpyrazol-4-yl)oxy-2-fluoro-4-nitrobenzoic acid.
What is the SMILES notation for 5-(1-ethylpyrazol-4-yl)oxy-2-fluoro-4-nitrobenzoic acid?
The canonical SMILES for 5-(1-ethylpyrazol-4-yl)oxy-2-fluoro-4-nitrobenzoic acid is CCn1cc(Oc2cc(C(=O)O)c(F)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 5-(1-ethylpyrazol-4-yl)oxy-2-fluoro-4-nitrobenzoic acid?
The InChIKey is JTKJVPRLULXZAC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FN3O5/c1-2-15-6-7(5-14-15)21-11-3-8(12(17)18)9(13)4-10(11)16(19)20/h3-6H,2H2,1H3,(H,17,18).
What are the key properties of 5-(1-ethylpyrazol-4-yl)oxy-2-fluoro-4-nitrobenzoic acid?
5-(1-ethylpyrazol-4-yl)oxy-2-fluoro-4-nitrobenzoic acid has a molecular weight of 295.23 g/mol, XLogP of 2.44, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-ethylpyrazol-4-yl)oxy-2-fluoro-4-nitrobenzoic acid is sourced from PubChem (CID 116800751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).