3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid

C14H8FN3O4 — CID 22927237

IUPAC3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid
SMILESO=C(O)n1nc(-c2cccc(F)c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H8FN3O4/c15-9-3-1-2-8(6-9)13-11-7-10(18(21)22)4-5-12(11)17(16-13)14(19)20/h1-7H,(H,19,20)
InChIKeyMMEIYPHXUOSTAJ-UHFFFAOYSA-N
MW301.23 g/mol
LogP3.28
Rot. Bonds2

About 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid

3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid (PubChem CID 22927237) has the molecular formula C14H8FN3O4 and a molecular weight of 301.23 g/mol. Its IUPAC name is 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid.

Molecular Properties

Compound Name3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid
PubChem CID22927237
Molecular FormulaC14H8FN3O4
Molecular Weight301.23 g/mol
Exact Mass301.05
IUPAC Name3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid
SMILESO=C(O)n1nc(-c2cccc(F)c2)c2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C14H8FN3O4/c15-9-3-1-2-8(6-9)13-11-7-10(18(21)22)4-5-12(11)17(16-13)14(19)20/h1-7H,(H,19,20)
InChIKeyMMEIYPHXUOSTAJ-UHFFFAOYSA-N
XLogP3.28
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.23
LogP ≤ 53.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid?
The IUPAC name of 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid (CID 22927237) is 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid.
What is the SMILES notation for 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid?
The canonical SMILES for 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid is O=C(O)n1nc(-c2cccc(F)c2)c2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid?
The InChIKey is MMEIYPHXUOSTAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8FN3O4/c15-9-3-1-2-8(6-9)13-11-7-10(18(21)22)4-5-12(11)17(16-13)14(19)20/h1-7H,(H,19,20).
What are the key properties of 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid?
3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid has a molecular weight of 301.23 g/mol, XLogP of 3.28, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-fluorophenyl)-5-nitroindazole-1-carboxylic acid is sourced from PubChem (CID 22927237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).