CID 23586165

(5s)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-n-ethyl-5-phenyl-4,5-dihydro-1h-pyrazole-1-carboxamide

Structural Information

Molecular Formula
C21H24F2N4O
SMILES
CCNC(=O)N1[C@](CC(=N1)C2=C(C=CC(=C2)F)F)(CCCN)C3=CC=CC=C3
InChI
InChI=1S/C21H24F2N4O/c1-2-25-20(28)27-21(11-6-12-24,15-7-4-3-5-8-15)14-19(26-27)17-13-16(22)9-10-18(17)23/h3-5,7-10,13H,2,6,11-12,14,24H2,1H3,(H,25,28)/t21-/m0/s1
InChIKey
OQMVLDZJPRSNOG-NRFANRHFSA-N
Compound name
(5S)-5-(3-aminopropyl)-3-(2,5-difluorophenyl)-N-ethyl-5-phenyl-4H-pyrazole-1-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

386.1918 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 387.19908 191.5
[M+Na]+ 409.18102 198.4
[M-H]- 385.18452 195.8
[M+NH4]+ 404.22562 203.4
[M+K]+ 425.15496 191.7
[M+H-H2O]+ 369.18906 179.6
[M+HCOO]- 431.19000 210.4
[M+CH3COO]- 445.20565 223.9
[M+Na-2H]- 407.16647 190.9
[M]+ 386.19125 188.4
[M]- 386.19235 188.4
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