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

C11H8FN3O5 — CID 116792576

IUPAC2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid
SMILESCn1cc(Oc2cc(F)c(C(=O)O)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C11H8FN3O5/c1-14-5-6(4-13-14)20-10-3-8(12)7(11(16)17)2-9(10)15(18)19/h2-5H,1H3,(H,16,17)
InChIKeyURNJMVYLDMMJAA-UHFFFAOYSA-N
MW281.20 g/mol
LogP1.96
Rot. Bonds4

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

2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid (PubChem CID 116792576) has the molecular formula C11H8FN3O5 and a molecular weight of 281.20 g/mol. Its IUPAC name is 2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid.

Molecular Properties

Compound Name2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid
PubChem CID116792576
Molecular FormulaC11H8FN3O5
Molecular Weight281.20 g/mol
Exact Mass281.04
IUPAC Name2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid
SMILESCn1cc(Oc2cc(F)c(C(=O)O)cc2[N+](=O)[O-])cn1
InChIInChI=1S/C11H8FN3O5/c1-14-5-6(4-13-14)20-10-3-8(12)7(11(16)17)2-9(10)15(18)19/h2-5H,1H3,(H,16,17)
InChIKeyURNJMVYLDMMJAA-UHFFFAOYSA-N
XLogP1.96
TPSA107.49 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.20
LogP ≤ 51.96
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

4-methyl-3-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid
CID 116792584
5-methyl-2-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116792581
5-amino-2-(1-methylpyrazol-4-yl)oxybenzoic acid
CID 116793229
2-fluoro-5-nitro-4-(oxetan-3-yloxy)benzoic acid
CID 102605814
4-(3-methoxy-4-nitrophenoxy)-1-methylpyrazole
CID 154676943
5-methyl-2-(1-methylpyrazol-4-yl)oxy-3-nitropyridine
CID 100731820
5-[(3-fluoro-4-nitrophenoxy)methyl]-1-methylpyrazole-4-carboxylic acid
CID 116629736
3-(1-ethylpyrazol-4-yl)oxy-4-nitrobenzoic acid
CID 116800786
2-fluoro-5-[(2-methyl-3-pyridinyl)oxy]-4-nitrobenzoic acid
CID 104699229
5-cyclopropyloxy-2-fluoro-4-nitrobenzoic acid
CID 170396033
4-fluoro-5-iodo-2-(1-methylpyrazol-4-yl)oxyaniline
CID 116792433
2-fluoro-4-(4-fluoro-2-nitrophenoxy)benzoic acid
CID 104629670

Frequently Asked Questions

What is the IUPAC name of 2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid?
The IUPAC name of 2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid (CID 116792576) is 2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid.
What is the SMILES notation for 2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid?
The canonical SMILES for 2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid is Cn1cc(Oc2cc(F)c(C(=O)O)cc2[N+](=O)[O-])cn1.
What is the InChIKey of 2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid?
The InChIKey is URNJMVYLDMMJAA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8FN3O5/c1-14-5-6(4-13-14)20-10-3-8(12)7(11(16)17)2-9(10)15(18)19/h2-5H,1H3,(H,16,17).
What are the key properties of 2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid?
2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid has a molecular weight of 281.20 g/mol, XLogP of 1.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-fluoro-4-(1-methylpyrazol-4-yl)oxy-5-nitrobenzoic acid is sourced from PubChem (CID 116792576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).