1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole

C12H9BrF4N2O — CID 168841722

IUPAC1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole
SMILESCOc1cc(C(F)(F)F)nn1-c1ccc(CBr)cc1F
InChIInChI=1S/C12H9BrF4N2O/c1-20-11-5-10(12(15,16)17)18-19(11)9-3-2-7(6-13)4-8(9)14/h2-5H,6H2,1H3
InChIKeyPALMBNCYWSAMAV-UHFFFAOYSA-N
MW353.11 g/mol
LogP3.93
Rot. Bonds3

About 1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole

1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole (PubChem CID 168841722) has the molecular formula C12H9BrF4N2O and a molecular weight of 353.11 g/mol. Its IUPAC name is 1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole
PubChem CID168841722
Molecular FormulaC12H9BrF4N2O
Molecular Weight353.11 g/mol
Exact Mass351.98
IUPAC Name1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole
SMILESCOc1cc(C(F)(F)F)nn1-c1ccc(CBr)cc1F
InChIInChI=1S/C12H9BrF4N2O/c1-20-11-5-10(12(15,16)17)18-19(11)9-3-2-7(6-13)4-8(9)14/h2-5H,6H2,1H3
InChIKeyPALMBNCYWSAMAV-UHFFFAOYSA-N
XLogP3.93
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.11
LogP ≤ 53.93
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 1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole (CID 168841722) is 1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole is COc1cc(C(F)(F)F)nn1-c1ccc(CBr)cc1F.
What is the InChIKey of 1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole?
The InChIKey is PALMBNCYWSAMAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrF4N2O/c1-20-11-5-10(12(15,16)17)18-19(11)9-3-2-7(6-13)4-8(9)14/h2-5H,6H2,1H3.
What are the key properties of 1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole?
1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole has a molecular weight of 353.11 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(bromomethyl)-2-fluorophenyl]-5-methoxy-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 168841722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).