CID 52919826

(s)-5-acetyl-n-(1-(3-(3-chloro-4-cyanophenyl)-1h-pyrazol-1-yl)propan-2-yl)-1h-pyrazole-3-carboxamide

Structural Information

Molecular Formula
C19H17ClN6O2
SMILES
C[C@@H](CN1C=CC(=N1)C2=CC(=C(C=C2)C#N)Cl)NC(=O)C3=CC(=NN3)C(=O)C
InChI
InChI=1S/C19H17ClN6O2/c1-11(22-19(28)18-8-17(12(2)27)23-24-18)10-26-6-5-16(25-26)13-3-4-14(9-21)15(20)7-13/h3-8,11H,10H2,1-2H3,(H,22,28)(H,23,24)/t11-/m0/s1
InChIKey
GMBPVBVTPBWIKC-NSHDSACASA-N
Compound name
3-acetyl-N-[(2S)-1-[3-(3-chloro-4-cyanophenyl)pyrazol-1-yl]propan-2-yl]-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

6
References

129
Patents

396.11014 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 397.117416 193.6
[M+Na]+ 419.099358 202.9
[M-H]- 395.102864 195.3
[M+NH4]+ 414.143963 200.6
[M+K]+ 435.073298 195.5
[M+H-H2O]+ 379.107400 175.7
[M+HCOO]- 441.108341 204.0
[M+CH3COO]- 455.123991 227.8
[M+Na-2H]- 417.084806 189.8
[M]+ 396.10959142 190.9
[M]- 396.11068858 190.9
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

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