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 208.3
[M+Na]+ 459.21152 212.9
[M-H]- 435.21502 214.5
[M+NH4]+ 454.25612 211.0
[M+K]+ 475.18546 201.7
[M+H-H2O]+ 419.21956 198.6
[M+HCOO]- 481.22050 222.5
[M+CH3COO]- 495.23615 225.2
[M+Na-2H]- 457.19697 208.7
[M]+ 436.22175 204.9
[M]- 436.22285 204.9
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