CID 3053843

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

Structural Information

Molecular Formula
C26H32N4O3
SMILES
CCCCC1=C(N(N(C1=O)C2=CC=CC=C2)C3=CC=CC=C3)OC(=O)N4CCN(CC4)CC
InChI
InChI=1S/C26H32N4O3/c1-3-5-16-23-24(31)29(21-12-8-6-9-13-21)30(22-14-10-7-11-15-22)25(23)33-26(32)28-19-17-27(4-2)18-20-28/h6-15H,3-5,16-20H2,1-2H3
InChIKey
WAZJTLGLQQDEJQ-UHFFFAOYSA-N
Compound name
(4-butyl-5-oxo-1,2-diphenylpyrazol-3-yl) 4-ethylpiperazine-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

448.24744 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 449.25472 212.9
[M+Na]+ 471.23666 217.7
[M-H]- 447.24016 219.6
[M+NH4]+ 466.28126 217.2
[M+K]+ 487.21060 210.9
[M+H-H2O]+ 431.24470 199.2
[M+HCOO]- 493.24564 226.3
[M+CH3COO]- 507.26129 231.2
[M+Na-2H]- 469.22211 208.5
[M]+ 448.24689 212.8
[M]- 448.24799 212.8
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.