CID 3008765

3-(5-bromo-2-thienyl)-1-phenyl-4-[3-(p-tolyl)-4,5-dihydro-1h-pyrazol-5-yl]pyrazole

Structural Information

Molecular Formula
C23H19BrN4S
SMILES
CC1=CC=C(C=C1)C2=NNC(C2)C3=CN(N=C3C4=CC=C(S4)Br)C5=CC=CC=C5
InChI
InChI=1S/C23H19BrN4S/c1-15-7-9-16(10-8-15)19-13-20(26-25-19)18-14-28(17-5-3-2-4-6-17)27-23(18)21-11-12-22(24)29-21/h2-12,14,20,26H,13H2,1H3
InChIKey
BERAPBGIAVDEGK-UHFFFAOYSA-N
Compound name
3-(5-bromothiophen-2-yl)-4-[3-(4-methylphenyl)-4,5-dihydro-1H-pyrazol-5-yl]-1-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.0514 Da
Monoisotopic Mass

6.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.05868 193.2
[M+Na]+ 485.04062 207.7
[M-H]- 461.04412 208.0
[M+NH4]+ 480.08522 206.7
[M+K]+ 501.01456 194.3
[M+H-H2O]+ 445.04866 192.7
[M+HCOO]- 507.04960 208.8
[M+CH3COO]- 521.06525 206.0
[M+Na-2H]- 483.02607 189.8
[M]+ 462.05085 214.0
[M]- 462.05195 214.0
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.