5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole

C17H12BrF3N2O — CID 59240413

IUPAC5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(COc2ccc(Br)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C17H12BrF3N2O/c18-12-6-8-15(9-7-12)24-11-14-10-16(17(19,20)21)22-23(14)13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyNQVBQOKJJQUNTN-UHFFFAOYSA-N
MW397.19 g/mol
LogP5.23
Rot. Bonds4

About 5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole

5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 59240413) has the molecular formula C17H12BrF3N2O and a molecular weight of 397.19 g/mol. Its IUPAC name is 5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole
PubChem CID59240413
Molecular FormulaC17H12BrF3N2O
Molecular Weight397.19 g/mol
Exact Mass396.01
IUPAC Name5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(COc2ccc(Br)cc2)n(-c2ccccc2)n1
InChIInChI=1S/C17H12BrF3N2O/c18-12-6-8-15(9-7-12)24-11-14-10-16(17(19,20)21)22-23(14)13-4-2-1-3-5-13/h1-10H,11H2
InChIKeyNQVBQOKJJQUNTN-UHFFFAOYSA-N
XLogP5.23
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.19
LogP ≤ 55.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole (CID 59240413) is 5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole is FC(F)(F)c1cc(COc2ccc(Br)cc2)n(-c2ccccc2)n1.
What is the InChIKey of 5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole?
The InChIKey is NQVBQOKJJQUNTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O/c18-12-6-8-15(9-7-12)24-11-14-10-16(17(19,20)21)22-23(14)13-4-2-1-3-5-13/h1-10H,11H2.
What are the key properties of 5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole?
5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole has a molecular weight of 397.19 g/mol, XLogP of 5.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-bromophenoxy)methyl]-1-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59240413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).