4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole

C7H6BrF5N2O — CID 11722838

IUPAC4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(CBr)c1OC(F)F
InChIInChI=1S/C7H6BrF5N2O/c1-15-5(16-6(9)10)3(2-8)4(14-15)7(11,12)13/h6H,2H2,1H3
InChIKeyCXLRTEKQMOULAX-UHFFFAOYSA-N
MW309.03 g/mol
LogP2.94
Rot. Bonds3

About 4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole

4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole (PubChem CID 11722838) has the molecular formula C7H6BrF5N2O and a molecular weight of 309.03 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole
PubChem CID11722838
Molecular FormulaC7H6BrF5N2O
Molecular Weight309.03 g/mol
Exact Mass307.96
IUPAC Name4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole
SMILESCn1nc(C(F)(F)F)c(CBr)c1OC(F)F
InChIInChI=1S/C7H6BrF5N2O/c1-15-5(16-6(9)10)3(2-8)4(14-15)7(11,12)13/h6H,2H2,1H3
InChIKeyCXLRTEKQMOULAX-UHFFFAOYSA-N
XLogP2.94
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.03
LogP ≤ 52.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole (CID 11722838) is 4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole is Cn1nc(C(F)(F)F)c(CBr)c1OC(F)F.
What is the InChIKey of 4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
The InChIKey is CXLRTEKQMOULAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6BrF5N2O/c1-15-5(16-6(9)10)3(2-8)4(14-15)7(11,12)13/h6H,2H2,1H3.
What are the key properties of 4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole?
4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole has a molecular weight of 309.03 g/mol, XLogP of 2.94, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(bromomethyl)-5-(difluoromethoxy)-1-methyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 11722838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).