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

C8H11BrF3N3O2 — CID 145048499

IUPAC4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole;ethane
SMILESCC.O=[N+]([O-])c1nn(CCC(F)(F)F)cc1Br
InChIInChI=1S/C6H5BrF3N3O2.C2H6/c7-4-3-12(2-1-6(8,9)10)11-5(4)13(14)15;1-2/h3H,1-2H2;1-2H3
InChIKeyKTPMCSJBUTZFOD-UHFFFAOYSA-N
MW318.09 g/mol
LogP3.53
Rot. Bonds3

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

4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole;ethane (PubChem CID 145048499) has the molecular formula C8H11BrF3N3O2 and a molecular weight of 318.09 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole;ethane.

Molecular Properties

Compound Name4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole;ethane
PubChem CID145048499
Molecular FormulaC8H11BrF3N3O2
Molecular Weight318.09 g/mol
Exact Mass317.00
IUPAC Name4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole;ethane
SMILESCC.O=[N+]([O-])c1nn(CCC(F)(F)F)cc1Br
InChIInChI=1S/C6H5BrF3N3O2.C2H6/c7-4-3-12(2-1-6(8,9)10)11-5(4)13(14)15;1-2/h3H,1-2H2;1-2H3
InChIKeyKTPMCSJBUTZFOD-UHFFFAOYSA-N
XLogP3.53
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.09
LogP ≤ 53.53
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;ethane?
The IUPAC name of 4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole;ethane (CID 145048499) is 4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole;ethane.
What is the SMILES notation for 4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole;ethane?
The canonical SMILES for 4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole;ethane is CC.O=[N+]([O-])c1nn(CCC(F)(F)F)cc1Br.
What is the InChIKey of 4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole;ethane?
The InChIKey is KTPMCSJBUTZFOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5BrF3N3O2.C2H6/c7-4-3-12(2-1-6(8,9)10)11-5(4)13(14)15;1-2/h3H,1-2H2;1-2H3.
What are the key properties of 4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole;ethane?
4-bromo-3-nitro-1-(3,3,3-trifluoropropyl)pyrazole;ethane has a molecular weight of 318.09 g/mol, XLogP of 3.53, 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;ethane is sourced from PubChem (CID 145048499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).