CID 3053842

1-piperazinecarboxylic acid, 4-methyl-, 4-butyl-1,2-diphenyl-5-oxo-2,5-dihydro-1h-pyrazol-3-yl ester

Structural Information

Molecular Formula
C25H30N4O3
SMILES
CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)N4CCN(CC4)C
InChI
InChI=1S/C25H30N4O3/c1-3-4-15-22-23(30)28(20-11-7-5-8-12-20)29(21-13-9-6-10-14-21)24(22)32-25(31)27-18-16-26(2)17-19-27/h5-14H,3-4,15-19H2,1-2H3
InChIKey
QVVUETGVBIYOAB-UHFFFAOYSA-N
Compound name
(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 4-methylpiperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

434.23178 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 435.23906 208.3
[M+Na]+ 457.22100 222.2
[M+NH4]+ 452.26560 213.2
[M+K]+ 473.19494 216.4
[M-H]- 433.22450 213.0
[M+Na-2H]- 455.20645 215.8
[M]+ 434.23123 211.5
[M]- 434.23233 211.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.