CID 13672141

104417-33-6

Structural Information

Molecular Formula
C22H27N5O
SMILES
CC1=CC(=O)N(N1C2=CC=CC=C2)CCCN3CCN(CC3)C4=CC=CC=N4
InChI
InChI=1S/C22H27N5O/c1-19-18-22(28)26(27(19)20-8-3-2-4-9-20)13-7-12-24-14-16-25(17-15-24)21-10-5-6-11-23-21/h2-6,8-11,18H,7,12-17H2,1H3
InChIKey
HQAOUOTZNYQPKI-UHFFFAOYSA-N
Compound name
5-methyl-1-phenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

377.22156 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 378.228836 195.1
[M+Na]+ 400.210778 201.2
[M-H]- 376.214284 200.3
[M+NH4]+ 395.255383 200.9
[M+K]+ 416.184718 193.4
[M+H-H2O]+ 360.218820 180.9
[M+HCOO]- 422.219761 208.9
[M+CH3COO]- 436.235411 202.3
[M+Na-2H]- 398.196226 194.1
[M]+ 377.22101142 192.4
[M]- 377.22210858 192.4
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.