CID 91826312

Rel-5-[(4r)-4-(4-chlorophenyl)-1-cyclopropyl-3-methyl-6-oxo-1h,4h,5h,6h-pyrrolo[3,4-c]pyrazol-5-yl]-1,3-dimethyl-1,2-dihydropyridin-2-one

Structural Information

Molecular Formula
C22H21ClN4O2
SMILES
CC1=CC(=CN(C1=O)C)N2[C@H](C3=C(C2=O)N(N=C3C)C4CC4)C5=CC=C(C=C5)Cl
InChI
InChI=1S/C22H21ClN4O2/c1-12-10-17(11-25(3)21(12)28)26-19(14-4-6-15(23)7-5-14)18-13(2)24-27(16-8-9-16)20(18)22(26)29/h4-7,10-11,16,19H,8-9H2,1-3H3/t19-/m0/s1
InChIKey
PXGREUPWZAUELV-IBGZPJMESA-N
Compound name
(4S)-4-(4-chlorophenyl)-1-cyclopropyl-5-(1,5-dimethyl-6-oxopyridin-3-yl)-3-methyl-4H-pyrrolo[3,4-c]pyrazol-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

408.1353 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.14258 198.3
[M+Na]+ 431.12452 216.6
[M+NH4]+ 426.16912 206.0
[M+K]+ 447.09846 212.8
[M-H]- 407.12802 210.3
[M+Na-2H]- 429.10997 207.1
[M]+ 408.13475 205.9
[M]- 408.13585 205.9
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