5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole

C12H9BrClF3N2 — CID 59632103

IUPAC5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(-c2ccc(Br)cc2)n(CCCl)n1
InChIInChI=1S/C12H9BrClF3N2/c13-9-3-1-8(2-4-9)10-7-11(12(15,16)17)18-19(10)6-5-14/h1-4,7H,5-6H2
InChIKeyINSCTXHZESXTJH-UHFFFAOYSA-N
MW353.57 g/mol
LogP4.57
Rot. Bonds3

About 5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole

5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole (PubChem CID 59632103) has the molecular formula C12H9BrClF3N2 and a molecular weight of 353.57 g/mol. Its IUPAC name is 5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole.

Molecular Properties

Compound Name5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole
PubChem CID59632103
Molecular FormulaC12H9BrClF3N2
Molecular Weight353.57 g/mol
Exact Mass351.96
IUPAC Name5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole
SMILESFC(F)(F)c1cc(-c2ccc(Br)cc2)n(CCCl)n1
InChIInChI=1S/C12H9BrClF3N2/c13-9-3-1-8(2-4-9)10-7-11(12(15,16)17)18-19(10)6-5-14/h1-4,7H,5-6H2
InChIKeyINSCTXHZESXTJH-UHFFFAOYSA-N
XLogP4.57
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.57
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole with MolForge

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

Launch Full Analysis

Related Compounds

3-(4-Bromophenyl)-1-methyl-1H-pyrazole
CID 2819635
4-bromo-1,3-dimethyl-5-phenyl-1H-pyrazole
CID 68935937
6-bromo-1-(difluoromethyl)-3-methyl-1H-indazole
CID 167719149
1-Methyl-3-phenyl-5-trifluoromethyl-1H-pyrazole
CID 10489413
6-Bromo-1-methyl-3-(trifluoromethyl)-1H-indazole
CID 105520909
1-benzyl-4-bromo-3,5-dimethyl-1H-pyrazole
CID 12203513
5-(2-Bromophenyl)-1-methyl-1H-pyrazole
CID 82621101
1H-Pyrazole, 5-(4-bromophenyl)-1-phenyl-3-(trifluoromethyl)-
CID 10067509
6-bromo-2-(difluoromethyl)-3-methyl-2H-indazole
CID 167715108
1-Benzyl-5-bromo-3-trifluoromethylpyrazole
CID 129739347
3-(4-Bromophenyl)-5-(1-fluoroethyl)-1-methylpyrazole
CID 134862148
3-(4-Bromophenyl)-5-(1,1-difluoroethyl)-1-methylpyrazole
CID 134862272

Frequently Asked Questions

What is the IUPAC name of 5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole?
The IUPAC name of 5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole (CID 59632103) is 5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole.
What is the SMILES notation for 5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole?
The canonical SMILES for 5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole is FC(F)(F)c1cc(-c2ccc(Br)cc2)n(CCCl)n1.
What is the InChIKey of 5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole?
The InChIKey is INSCTXHZESXTJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClF3N2/c13-9-3-1-8(2-4-9)10-7-11(12(15,16)17)18-19(10)6-5-14/h1-4,7H,5-6H2.
What are the key properties of 5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole?
5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole has a molecular weight of 353.57 g/mol, XLogP of 4.57, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(4-bromophenyl)-1-(2-chloroethyl)-3-(trifluoromethyl)pyrazole is sourced from PubChem (CID 59632103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).