CID 135449325

N-benzyl-4-[4-(3-chlorophenyl)-1h-pyrazol-3-yl]-1h-pyrrole-2-carboxamide

Structural Information

Molecular Formula
C21H17ClN4O
SMILES
C1=CC=C(C=C1)CNC(=O)C2=CC(=CN2)C3=C(C=NN3)C4=CC(=CC=C4)Cl
InChI
InChI=1S/C21H17ClN4O/c22-17-8-4-7-15(9-17)18-13-25-26-20(18)16-10-19(23-12-16)21(27)24-11-14-5-2-1-3-6-14/h1-10,12-13,23H,11H2,(H,24,27)(H,25,26)
InChIKey
PDJZASCRQRBYQS-UHFFFAOYSA-N
Compound name
N-benzyl-4-[4-(3-chlorophenyl)-1H-pyrazol-5-yl]-1H-pyrrole-2-carboxamide
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

52
Patents

376.1091 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 377.11638 186.4
[M+Na]+ 399.09832 194.7
[M-H]- 375.10182 193.8
[M+NH4]+ 394.14292 196.5
[M+K]+ 415.07226 185.4
[M+H-H2O]+ 359.10636 175.8
[M+HCOO]- 421.10730 202.7
[M+CH3COO]- 435.12295 195.7
[M+Na-2H]- 397.08377 186.8
[M]+ 376.10855 186.6
[M]- 376.10965 186.6
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