2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine

C9H3BrF4N4O2 — CID 18689511

IUPAC2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cnn(-c2ncc(C(F)(F)F)cc2F)c1Br
InChIInChI=1S/C9H3BrF4N4O2/c10-7-6(18(19)20)3-16-17(7)8-5(11)1-4(2-15-8)9(12,13)14/h1-3H
InChIKeySYKFYVNIIOBNGY-UHFFFAOYSA-N
MW355.05 g/mol
LogP3.10
Rot. Bonds2

About 2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine

2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine (PubChem CID 18689511) has the molecular formula C9H3BrF4N4O2 and a molecular weight of 355.05 g/mol. Its IUPAC name is 2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine
PubChem CID18689511
Molecular FormulaC9H3BrF4N4O2
Molecular Weight355.05 g/mol
Exact Mass353.94
IUPAC Name2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine
SMILESO=[N+]([O-])c1cnn(-c2ncc(C(F)(F)F)cc2F)c1Br
InChIInChI=1S/C9H3BrF4N4O2/c10-7-6(18(19)20)3-16-17(7)8-5(11)1-4(2-15-8)9(12,13)14/h1-3H
InChIKeySYKFYVNIIOBNGY-UHFFFAOYSA-N
XLogP3.10
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.05
LogP ≤ 53.10
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 2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine (CID 18689511) is 2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine is O=[N+]([O-])c1cnn(-c2ncc(C(F)(F)F)cc2F)c1Br.
What is the InChIKey of 2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine?
The InChIKey is SYKFYVNIIOBNGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3BrF4N4O2/c10-7-6(18(19)20)3-16-17(7)8-5(11)1-4(2-15-8)9(12,13)14/h1-3H.
What are the key properties of 2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine?
2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine has a molecular weight of 355.05 g/mol, XLogP of 3.10, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromo-4-nitropyrazol-1-yl)-3-fluoro-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 18689511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).