CID 3008770

3-(5-bromo-2-thienyl)-1-phenyl-4-[5-(p-tolyl)-2-(p-tolylsulfonyl)-3,4-dihydropyrazol-3-yl]pyrazole

Structural Information

Molecular Formula
C30H25BrN4O2S2
SMILES
CC1=CC=C(C=C1)C2=NN(C(C2)C3=CN(N=C3C4=CC=C(S4)Br)C5=CC=CC=C5)S(=O)(=O)C6=CC=C(C=C6)C
InChI
InChI=1S/C30H25BrN4O2S2/c1-20-8-12-22(13-9-20)26-18-27(35(32-26)39(36,37)24-14-10-21(2)11-15-24)25-19-34(23-6-4-3-5-7-23)33-30(25)28-16-17-29(31)38-28/h3-17,19,27H,18H2,1-2H3
InChIKey
HSYANUOEMPIZIQ-UHFFFAOYSA-N
Compound name
3-(5-bromothiophen-2-yl)-4-[5-(4-methylphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydropyrazol-3-yl]-1-phenylpyrazole
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

616.06024 Da
Monoisotopic Mass

7.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.06752 223.3
[M+Na]+ 639.04946 238.7
[M-H]- 615.05296 242.3
[M+NH4]+ 634.09406 232.2
[M+K]+ 655.02340 225.9
[M+H-H2O]+ 599.05750 224.5
[M+HCOO]- 661.05844 234.4
[M+CH3COO]- 675.07409 234.6
[M+Na-2H]- 637.03491 219.1
[M]+ 616.05969 247.4
[M]- 616.06079 247.4
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.