3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole

C17H12BrF3N2 — CID 168965430

IUPAC3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
SMILESFC(F)(F)c1cccc(Cn2ccc(-c3cccc(Br)c3)n2)c1
InChIInChI=1S/C17H12BrF3N2/c18-15-6-2-4-13(10-15)16-7-8-23(22-16)11-12-3-1-5-14(9-12)17(19,20)21/h1-10H,11H2
InChIKeyUOQJLVZLNNALEM-UHFFFAOYSA-N
MW381.20 g/mol
LogP5.38
Rot. Bonds3

About 3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole

3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole (PubChem CID 168965430) has the molecular formula C17H12BrF3N2 and a molecular weight of 381.20 g/mol. Its IUPAC name is 3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole.

Molecular Properties

Compound Name3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
PubChem CID168965430
Molecular FormulaC17H12BrF3N2
Molecular Weight381.20 g/mol
Exact Mass380.01
IUPAC Name3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole
SMILESFC(F)(F)c1cccc(Cn2ccc(-c3cccc(Br)c3)n2)c1
InChIInChI=1S/C17H12BrF3N2/c18-15-6-2-4-13(10-15)16-7-8-23(22-16)11-12-3-1-5-14(9-12)17(19,20)21/h1-10H,11H2
InChIKeyUOQJLVZLNNALEM-UHFFFAOYSA-N
XLogP5.38
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500381.20
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
The IUPAC name of 3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole (CID 168965430) is 3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole.
What is the SMILES notation for 3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
The canonical SMILES for 3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole is FC(F)(F)c1cccc(Cn2ccc(-c3cccc(Br)c3)n2)c1.
What is the InChIKey of 3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
The InChIKey is UOQJLVZLNNALEM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12BrF3N2/c18-15-6-2-4-13(10-15)16-7-8-23(22-16)11-12-3-1-5-14(9-12)17(19,20)21/h1-10H,11H2.
What are the key properties of 3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole?
3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole has a molecular weight of 381.20 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromophenyl)-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole is sourced from PubChem (CID 168965430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).