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

C7H7BrF3N3O2 — CID 115517847

IUPAC4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole
SMILESO=[N+]([O-])c1nn(CCCC(F)(F)F)cc1Br
InChIInChI=1S/C7H7BrF3N3O2/c8-5-4-13(12-6(5)14(15)16)3-1-2-7(9,10)11/h4H,1-3H2
InChIKeyXVUXPHWMBMFOMF-UHFFFAOYSA-N
MW302.05 g/mol
LogP2.90
Rot. Bonds4

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

4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole (PubChem CID 115517847) has the molecular formula C7H7BrF3N3O2 and a molecular weight of 302.05 g/mol. Its IUPAC name is 4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole.

Molecular Properties

Compound Name4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole
PubChem CID115517847
Molecular FormulaC7H7BrF3N3O2
Molecular Weight302.05 g/mol
Exact Mass300.97
IUPAC Name4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole
SMILESO=[N+]([O-])c1nn(CCCC(F)(F)F)cc1Br
InChIInChI=1S/C7H7BrF3N3O2/c8-5-4-13(12-6(5)14(15)16)3-1-2-7(9,10)11/h4H,1-3H2
InChIKeyXVUXPHWMBMFOMF-UHFFFAOYSA-N
XLogP2.90
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.05
LogP ≤ 52.90
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole?
The IUPAC name of 4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole (CID 115517847) is 4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole.
What is the SMILES notation for 4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole?
The canonical SMILES for 4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole is O=[N+]([O-])c1nn(CCCC(F)(F)F)cc1Br.
What is the InChIKey of 4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole?
The InChIKey is XVUXPHWMBMFOMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7BrF3N3O2/c8-5-4-13(12-6(5)14(15)16)3-1-2-7(9,10)11/h4H,1-3H2.
What are the key properties of 4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole?
4-bromo-3-nitro-1-(4,4,4-trifluorobutyl)pyrazole has a molecular weight of 302.05 g/mol, XLogP of 2.90, 4 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-(4,4,4-trifluorobutyl)pyrazole is sourced from PubChem (CID 115517847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).