5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid

C28H13Br2F2N7O6 — CID 160856563

IUPAC5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid
SMILESN#Cc1c2cc(Br)c([N+](=O)[O-])cc2nn1-c1ccc(F)cc1.O=C(O)c1c2cc(Br)c([N+](=O)[O-])cc2nn1-c1ccc(F)cc1
InChIInChI=1S/C14H6BrFN4O2.C14H7BrFN3O4/c15-11-5-10-12(6-13(11)20(21)22)18-19(14(10)7-17)9-3-1-8(16)2-4-9;15-10-5-9-11(6-12(10)19(22)23)17-18(13(9)14(20)21)8-3-1-7(16)2-4-8/h1-6H;1-6H,(H,20,21)
InChIKeySJXYLURFHZQGEB-UHFFFAOYSA-N
MW741.26 g/mol
LogP7.24
Rot. Bonds5

About 5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid

5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid (PubChem CID 160856563) has the molecular formula C28H13Br2F2N7O6 and a molecular weight of 741.26 g/mol. Its IUPAC name is 5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid
PubChem CID160856563
Molecular FormulaC28H13Br2F2N7O6
Molecular Weight741.26 g/mol
Exact Mass738.93
IUPAC Name5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid
SMILESN#Cc1c2cc(Br)c([N+](=O)[O-])cc2nn1-c1ccc(F)cc1.O=C(O)c1c2cc(Br)c([N+](=O)[O-])cc2nn1-c1ccc(F)cc1
InChIInChI=1S/C14H6BrFN4O2.C14H7BrFN3O4/c15-11-5-10-12(6-13(11)20(21)22)18-19(14(10)7-17)9-3-1-8(16)2-4-9;15-10-5-9-11(6-12(10)19(22)23)17-18(13(9)14(20)21)8-3-1-7(16)2-4-8/h1-6H;1-6H,(H,20,21)
InChIKeySJXYLURFHZQGEB-UHFFFAOYSA-N
XLogP7.24
TPSA183.01 Ų
H-Bond Donors1
H-Bond Acceptors10
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500741.26
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid?
The IUPAC name of 5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid (CID 160856563) is 5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid?
The canonical SMILES for 5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid is N#Cc1c2cc(Br)c([N+](=O)[O-])cc2nn1-c1ccc(F)cc1.O=C(O)c1c2cc(Br)c([N+](=O)[O-])cc2nn1-c1ccc(F)cc1.
What is the InChIKey of 5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid?
The InChIKey is SJXYLURFHZQGEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H6BrFN4O2.C14H7BrFN3O4/c15-11-5-10-12(6-13(11)20(21)22)18-19(14(10)7-17)9-3-1-8(16)2-4-9;15-10-5-9-11(6-12(10)19(22)23)17-18(13(9)14(20)21)8-3-1-7(16)2-4-8/h1-6H;1-6H,(H,20,21).
What are the key properties of 5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid?
5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid has a molecular weight of 741.26 g/mol, XLogP of 7.24, 5 rotatable bonds, 1 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carbonitrile;5-bromo-2-(4-fluorophenyl)-6-nitroindazole-3-carboxylic acid is sourced from PubChem (CID 160856563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).