4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole

C5H3BrF3N3O2 — CID 25248686

IUPAC4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole
SMILESO=[N+]([O-])c1nn(CC(F)(F)F)cc1Br
InChIInChI=1S/C5H3BrF3N3O2/c6-3-1-11(2-5(7,8)9)10-4(3)12(13)14/h1H,2H2
InChIKeySYVNQJOHEPDFFV-UHFFFAOYSA-N
MW274.00 g/mol
LogP2.12
Rot. Bonds2

About 4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole

4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole (PubChem CID 25248686) has the molecular formula C5H3BrF3N3O2 and a molecular weight of 274.00 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole
PubChem CID25248686
Molecular FormulaC5H3BrF3N3O2
Molecular Weight274.00 g/mol
Exact Mass272.94
IUPAC Name4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole
SMILESO=[N+]([O-])c1nn(CC(F)(F)F)cc1Br
InChIInChI=1S/C5H3BrF3N3O2/c6-3-1-11(2-5(7,8)9)10-4(3)12(13)14/h1H,2H2
InChIKeySYVNQJOHEPDFFV-UHFFFAOYSA-N
XLogP2.12
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.00
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole?
The IUPAC name of 4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole (CID 25248686) is 4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole.
What is the SMILES notation for 4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole?
The canonical SMILES for 4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole is O=[N+]([O-])c1nn(CC(F)(F)F)cc1Br.
What is the InChIKey of 4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole?
The InChIKey is SYVNQJOHEPDFFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H3BrF3N3O2/c6-3-1-11(2-5(7,8)9)10-4(3)12(13)14/h1H,2H2.
What are the key properties of 4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole?
4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole has a molecular weight of 274.00 g/mol, XLogP of 2.12, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-nitro-1-(2,2,2-trifluoroethyl)pyrazole is sourced from PubChem (CID 25248686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).