3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole

C21H16BrF3N2O — CID 3089897

IUPAC3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
SMILESCc1ccc(C2=NN(c3cccc(C(F)(F)F)c3)C(c3ccc(Br)cc3)C2)o1
InChIInChI=1S/C21H16BrF3N2O/c1-13-5-10-20(28-13)18-12-19(14-6-8-16(22)9-7-14)27(26-18)17-4-2-3-15(11-17)21(23,24)25/h2-11,19H,12H2,1H3
InChIKeySTVVEVRYXWFZSD-UHFFFAOYSA-N
MW449.27 g/mol
LogP6.73
Rot. Bonds3

About 3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole

3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole (PubChem CID 3089897) has the molecular formula C21H16BrF3N2O and a molecular weight of 449.27 g/mol. Its IUPAC name is 3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole.

Molecular Properties

Compound Name3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
PubChem CID3089897
Molecular FormulaC21H16BrF3N2O
Molecular Weight449.27 g/mol
Exact Mass448.04
IUPAC Name3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole
SMILESCc1ccc(C2=NN(c3cccc(C(F)(F)F)c3)C(c3ccc(Br)cc3)C2)o1
InChIInChI=1S/C21H16BrF3N2O/c1-13-5-10-20(28-13)18-12-19(14-6-8-16(22)9-7-14)27(26-18)17-4-2-3-15(11-17)21(23,24)25/h2-11,19H,12H2,1H3
InChIKeySTVVEVRYXWFZSD-UHFFFAOYSA-N
XLogP6.73
TPSA28.74 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500449.27
LogP ≤ 56.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Analyze 3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole 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 3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The IUPAC name of 3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole (CID 3089897) is 3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole.
What is the SMILES notation for 3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The canonical SMILES for 3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole is Cc1ccc(C2=NN(c3cccc(C(F)(F)F)c3)C(c3ccc(Br)cc3)C2)o1.
What is the InChIKey of 3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
The InChIKey is STVVEVRYXWFZSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16BrF3N2O/c1-13-5-10-20(28-13)18-12-19(14-6-8-16(22)9-7-14)27(26-18)17-4-2-3-15(11-17)21(23,24)25/h2-11,19H,12H2,1H3.
What are the key properties of 3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole?
3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole has a molecular weight of 449.27 g/mol, XLogP of 6.73, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-5-(5-methylfuran-2-yl)-2-[3-(trifluoromethyl)phenyl]-3,4-dihydropyrazole is sourced from PubChem (CID 3089897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).