1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole

C17H12BrF3N2O — CID 54479688

IUPAC1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole
SMILESCOc1cc(-n2cc(-c3ccccc3)c(C(F)(F)F)n2)ccc1Br
InChIInChI=1S/C17H12BrF3N2O/c1-24-15-9-12(7-8-14(15)18)23-10-13(11-5-3-2-4-6-11)16(22-23)17(19,20)21/h2-10H,1H3
InChIKeyXODCKQQICGTZAP-UHFFFAOYSA-N
MW397.19 g/mol
LogP5.33
Rot. Bonds3

About 1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole

1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole (PubChem CID 54479688) has the molecular formula C17H12BrF3N2O and a molecular weight of 397.19 g/mol. Its IUPAC name is 1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole
PubChem CID54479688
Molecular FormulaC17H12BrF3N2O
Molecular Weight397.19 g/mol
Exact Mass396.01
IUPAC Name1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole
SMILESCOc1cc(-n2cc(-c3ccccc3)c(C(F)(F)F)n2)ccc1Br
InChIInChI=1S/C17H12BrF3N2O/c1-24-15-9-12(7-8-14(15)18)23-10-13(11-5-3-2-4-6-11)16(22-23)17(19,20)21/h2-10H,1H3
InChIKeyXODCKQQICGTZAP-UHFFFAOYSA-N
XLogP5.33
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500397.19
LogP ≤ 55.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole?
The IUPAC name of 1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole (CID 54479688) is 1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole is COc1cc(-n2cc(-c3ccccc3)c(C(F)(F)F)n2)ccc1Br.
What is the InChIKey of 1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole?
The InChIKey is XODCKQQICGTZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2O/c1-24-15-9-12(7-8-14(15)18)23-10-13(11-5-3-2-4-6-11)16(22-23)17(19,20)21/h2-10H,1H3.
What are the key properties of 1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole?
1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole has a molecular weight of 397.19 g/mol, XLogP of 5.33, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-methoxyphenyl)-4-phenyl-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 54479688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).