CID 13672117

104416-89-9

Structural Information

Molecular Formula
C25H31N5O3
SMILES
CC1=CC(=NC=C1)N2CCN(CC2)CCCN3C(=O)C=C(N3C4=CC=CC=C4C(=O)OC)C
InChI
InChI=1S/C25H31N5O3/c1-19-9-10-26-23(17-19)28-15-13-27(14-16-28)11-6-12-29-24(31)18-20(2)30(29)22-8-5-4-7-21(22)25(32)33-3/h4-5,7-10,17-18H,6,11-16H2,1-3H3
InChIKey
OYNSNVIWZYAUDU-UHFFFAOYSA-N
Compound name
methyl 2-[5-methyl-2-[3-[4-(4-methylpyridin-2-yl)piperazin-1-yl]propyl]-3-oxopyrazol-1-yl]benzoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

449.24268 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 450.24996 212.1
[M+Na]+ 472.23190 226.1
[M+NH4]+ 467.27650 216.1
[M+K]+ 488.20584 220.9
[M-H]- 448.23540 216.1
[M+Na-2H]- 470.21735 218.9
[M]+ 449.24213 215.1
[M]- 449.24323 215.1
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.