CID 65642

3h-pyrazol-3-one, 1,2-dihydro-1,5-diphenyl-2-(3-(4-(2-pyridinyl)-1-piperazinyl)propyl)-, trihydrochloride

Structural Information

Molecular Formula
C27H29N5O
SMILES
C1CN(CCN1CCCN2C(=O)C=C(N2C3=CC=CC=C3)C4=CC=CC=C4)C5=CC=CC=N5
InChI
InChI=1S/C27H29N5O/c33-27-22-25(23-10-3-1-4-11-23)32(24-12-5-2-6-13-24)31(27)17-9-16-29-18-20-30(21-19-29)26-14-7-8-15-28-26/h1-8,10-15,22H,9,16-21H2
InChIKey
NOSNJBQFOSLJCA-UHFFFAOYSA-N
Compound name
1,5-diphenyl-2-[3-(4-pyridin-2-ylpiperazin-1-yl)propyl]pyrazol-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

38
Patents

439.2372 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.24448 210.2
[M+Na]+ 462.22642 215.1
[M-H]- 438.22992 217.9
[M+NH4]+ 457.27102 212.6
[M+K]+ 478.20036 205.5
[M+H-H2O]+ 422.23446 194.2
[M+HCOO]- 484.23540 223.1
[M+CH3COO]- 498.25105 215.9
[M+Na-2H]- 460.21187 208.8
[M]+ 439.23665 206.1
[M]- 439.23775 206.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe