CID 3070044

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

Structural Information

Molecular Formula
C27H28ClN5O
SMILES
C1CN(CCN1CCCN2C(=O)C=C(N2C3=CC=CC=C3)C4=CC=C(C=C4)Cl)C5=CC=CC=N5
InChI
InChI=1S/C27H28ClN5O/c28-23-12-10-22(11-13-23)25-21-27(34)32(33(25)24-7-2-1-3-8-24)16-6-15-30-17-19-31(20-18-30)26-9-4-5-14-29-26/h1-5,7-14,21H,6,15-20H2
InChIKey
YLOMNJMCPGGWDZ-UHFFFAOYSA-N
Compound name
5-(4-chlorophenyl)-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

473.19824 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 474.20552 217.8
[M+Na]+ 496.18746 224.0
[M-H]- 472.19096 225.3
[M+NH4]+ 491.23206 219.8
[M+K]+ 512.16140 213.6
[M+H-H2O]+ 456.19550 201.4
[M+HCOO]- 518.19644 225.8
[M+CH3COO]- 532.21209 223.2
[M+Na-2H]- 494.17291 214.8
[M]+ 473.19769 216.3
[M]- 473.19879 216.3
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

No patent data available for this compound.