4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole

C13H12BrF3N2 — CID 116862026

IUPAC4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole
SMILESCc1ccc(-c2n[nH]c(C(F)(F)F)c2Br)c(C)c1C
InChIInChI=1S/C13H12BrF3N2/c1-6-4-5-9(8(3)7(6)2)11-10(14)12(19-18-11)13(15,16)17/h4-5H,1-3H3,(H,18,19)
InChIKeyIZCFMYSRQILFIR-UHFFFAOYSA-N
MW333.15 g/mol
LogP4.78
Rot. Bonds1

About 4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole

4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole (PubChem CID 116862026) has the molecular formula C13H12BrF3N2 and a molecular weight of 333.15 g/mol. Its IUPAC name is 4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole.

Molecular Properties

Compound Name4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole
PubChem CID116862026
Molecular FormulaC13H12BrF3N2
Molecular Weight333.15 g/mol
Exact Mass332.01
IUPAC Name4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole
SMILESCc1ccc(-c2n[nH]c(C(F)(F)F)c2Br)c(C)c1C
InChIInChI=1S/C13H12BrF3N2/c1-6-4-5-9(8(3)7(6)2)11-10(14)12(19-18-11)13(15,16)17/h4-5H,1-3H3,(H,18,19)
InChIKeyIZCFMYSRQILFIR-UHFFFAOYSA-N
XLogP4.78
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.15
LogP ≤ 54.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Analyze 4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole?
The IUPAC name of 4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole (CID 116862026) is 4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole.
What is the SMILES notation for 4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole?
The canonical SMILES for 4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole is Cc1ccc(-c2n[nH]c(C(F)(F)F)c2Br)c(C)c1C.
What is the InChIKey of 4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole?
The InChIKey is IZCFMYSRQILFIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12BrF3N2/c1-6-4-5-9(8(3)7(6)2)11-10(14)12(19-18-11)13(15,16)17/h4-5H,1-3H3,(H,18,19).
What are the key properties of 4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole?
4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole has a molecular weight of 333.15 g/mol, XLogP of 4.78, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-(trifluoromethyl)-3-(2,3,4-trimethylphenyl)-1H-pyrazole is sourced from PubChem (CID 116862026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).