4-(bromomethyl)-5-(difluoromethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole

C9H10BrF5N2O — CID 23075677

IUPAC4-(bromomethyl)-5-(difluoromethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc(C(F)(F)F)c(CBr)c1OC(F)F
InChIInChI=1S/C9H10BrF5N2O/c1-4(2)17-7(18-8(11)12)5(3-10)6(16-17)9(13,14)15/h4,8H,3H2,1-2H3
InChIKeyTZCRFKHFJRJMGV-UHFFFAOYSA-N
MW337.09 g/mol
LogP3.98
Rot. Bonds4

About 4-(bromomethyl)-5-(difluoromethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole

4-(bromomethyl)-5-(difluoromethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole (PubChem CID 23075677) has the molecular formula C9H10BrF5N2O and a molecular weight of 337.09 g/mol. Its IUPAC name is 4-(bromomethyl)-5-(difluoromethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name4-(bromomethyl)-5-(difluoromethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
PubChem CID23075677
Molecular FormulaC9H10BrF5N2O
Molecular Weight337.09 g/mol
Exact Mass335.99
IUPAC Name4-(bromomethyl)-5-(difluoromethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole
SMILESCC(C)n1nc(C(F)(F)F)c(CBr)c1OC(F)F
InChIInChI=1S/C9H10BrF5N2O/c1-4(2)17-7(18-8(11)12)5(3-10)6(16-17)9(13,14)15/h4,8H,3H2,1-2H3
InChIKeyTZCRFKHFJRJMGV-UHFFFAOYSA-N
XLogP3.98
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.09
LogP ≤ 53.98
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-propan-2-yl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 4-(bromomethyl)-5-(difluoromethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole (CID 23075677) is 4-(bromomethyl)-5-(difluoromethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 4-(bromomethyl)-5-(difluoromethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 4-(bromomethyl)-5-(difluoromethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole is CC(C)n1nc(C(F)(F)F)c(CBr)c1OC(F)F.
What is the InChIKey of 4-(bromomethyl)-5-(difluoromethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
The InChIKey is TZCRFKHFJRJMGV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10BrF5N2O/c1-4(2)17-7(18-8(11)12)5(3-10)6(16-17)9(13,14)15/h4,8H,3H2,1-2H3.
What are the key properties of 4-(bromomethyl)-5-(difluoromethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole?
4-(bromomethyl)-5-(difluoromethoxy)-1-propan-2-yl-3-(trifluoromethyl)pyrazole has a molecular weight of 337.09 g/mol, XLogP of 3.98, 4 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-propan-2-yl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 23075677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).