3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline

C22H12BrFN4O2 — CID 46251471

IUPAC3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline
SMILESO=[N+]([O-])c1cccc(-n2nc(-c3cccc(Br)c3)c3cnc4ccc(F)cc4c32)c1
InChIInChI=1S/C22H12BrFN4O2/c23-14-4-1-3-13(9-14)21-19-12-25-20-8-7-15(24)10-18(20)22(19)27(26-21)16-5-2-6-17(11-16)28(29)30/h1-12H
InChIKeyHVFONCJJVOOLOA-UHFFFAOYSA-N
MW463.27 g/mol
LogP6.05
Rot. Bonds3

About 3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline

3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline (PubChem CID 46251471) has the molecular formula C22H12BrFN4O2 and a molecular weight of 463.27 g/mol. Its IUPAC name is 3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline.

Molecular Properties

Compound Name3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline
PubChem CID46251471
Molecular FormulaC22H12BrFN4O2
Molecular Weight463.27 g/mol
Exact Mass462.01
IUPAC Name3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline
SMILESO=[N+]([O-])c1cccc(-n2nc(-c3cccc(Br)c3)c3cnc4ccc(F)cc4c32)c1
InChIInChI=1S/C22H12BrFN4O2/c23-14-4-1-3-13(9-14)21-19-12-25-20-8-7-15(24)10-18(20)22(19)27(26-21)16-5-2-6-17(11-16)28(29)30/h1-12H
InChIKeyHVFONCJJVOOLOA-UHFFFAOYSA-N
XLogP6.05
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.27
LogP ≤ 56.05
H-Bond Donors ≤ 50
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-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline?
The IUPAC name of 3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline (CID 46251471) is 3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline.
What is the SMILES notation for 3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline?
The canonical SMILES for 3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline is O=[N+]([O-])c1cccc(-n2nc(-c3cccc(Br)c3)c3cnc4ccc(F)cc4c32)c1.
What is the InChIKey of 3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline?
The InChIKey is HVFONCJJVOOLOA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H12BrFN4O2/c23-14-4-1-3-13(9-14)21-19-12-25-20-8-7-15(24)10-18(20)22(19)27(26-21)16-5-2-6-17(11-16)28(29)30/h1-12H.
What are the key properties of 3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline?
3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline has a molecular weight of 463.27 g/mol, XLogP of 6.05, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-8-fluoro-1-(3-nitrophenyl)pyrazolo[4,3-c]quinoline is sourced from PubChem (CID 46251471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).