4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole

C6H5BrF3N3O2 — CID 63262048

IUPAC4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole
SMILESO=[N+]([O-])c1nn(CCC(F)(F)F)cc1Br
InChIInChI=1S/C6H5BrF3N3O2/c7-4-3-12(2-1-6(8,9)10)11-5(4)13(14)15/h3H,1-2H2
InChIKeyVQINEKBXQVSAPH-UHFFFAOYSA-N
MW288.02 g/mol
LogP2.51
Rot. Bonds3

About 4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole

4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole (PubChem CID 63262048) has the molecular formula C6H5BrF3N3O2 and a molecular weight of 288.02 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole
PubChem CID63262048
Molecular FormulaC6H5BrF3N3O2
Molecular Weight288.02 g/mol
Exact Mass286.95
IUPAC Name4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole
SMILESO=[N+]([O-])c1nn(CCC(F)(F)F)cc1Br
InChIInChI=1S/C6H5BrF3N3O2/c7-4-3-12(2-1-6(8,9)10)11-5(4)13(14)15/h3H,1-2H2
InChIKeyVQINEKBXQVSAPH-UHFFFAOYSA-N
XLogP2.51
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.02
LogP ≤ 52.51
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-(3,3,3-trifluoropropyl)pyrazole?
The IUPAC name of 4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole (CID 63262048) is 4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole.
What is the SMILES notation for 4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole?
The canonical SMILES for 4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole is O=[N+]([O-])c1nn(CCC(F)(F)F)cc1Br.
What is the InChIKey of 4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole?
The InChIKey is VQINEKBXQVSAPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF3N3O2/c7-4-3-12(2-1-6(8,9)10)11-5(4)13(14)15/h3H,1-2H2.
What are the key properties of 4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole?
4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole has a molecular weight of 288.02 g/mol, XLogP of 2.51, 3 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-(3,3,3-trifluoropropyl)pyrazole is sourced from PubChem (CID 63262048), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).