CID 13672102

3h-pyrazol-3-one, 1,2-dihydro-5-methyl-2-(3-(4-(4-methyl-2-pyridinyl)-1-piperazinyl)propyl)-l-(4-nitrophenyl)-

Structural Information

Molecular Formula
C23H28N6O3
SMILES
CC1=CC(=NC=C1)N2CCN(CC2)CCCN3C(=O)C=C(N3C4=CC=C(C=C4)[N+](=O)[O-])C
InChI
InChI=1S/C23H28N6O3/c1-18-8-9-24-22(16-18)26-14-12-25(13-15-26)10-3-11-27-23(30)17-19(2)28(27)20-4-6-21(7-5-20)29(31)32/h4-9,16-17H,3,10-15H2,1-2H3
InChIKey
QMLVCHXAXLMGQH-UHFFFAOYSA-N
Compound name
5-methyl-2-[3-[4-(4-methylpyridin-2-yl)piperazin-1-yl]propyl]-1-(4-nitrophenyl)pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

436.2223 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.22958 204.8
[M+Na]+ 459.21152 219.6
[M+NH4]+ 454.25612 209.3
[M+K]+ 475.18546 216.7
[M-H]- 435.21502 210.6
[M+Na-2H]- 457.19697 212.3
[M]+ 436.22175 208.3
[M]- 436.22285 208.3
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

patents stripe