CID 135431463

5-(5-chloro-2,4-dihydroxyphenyl)-n-ethyl-4-piperazin-1-yl-1h-pyrazole-3-carboxamide

Structural Information

Molecular Formula
C16H20ClN5O3
SMILES
CCNC(=O)C1=C(C(=NN1)C2=CC(=C(C=C2O)O)Cl)N3CCNCC3
InChI
InChI=1S/C16H20ClN5O3/c1-2-19-16(25)14-15(22-5-3-18-4-6-22)13(20-21-14)9-7-10(17)12(24)8-11(9)23/h7-8,18,23-24H,2-6H2,1H3,(H,19,25)(H,20,21)
InChIKey
SORAKBHHTGVZCS-UHFFFAOYSA-N
Compound name
3-(5-chloro-2,4-dihydroxyphenyl)-N-ethyl-4-piperazin-1-yl-1H-pyrazole-5-carboxamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

10
Patents

365.12546 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 366.13274 184.8
[M+Na]+ 388.11468 190.8
[M-H]- 364.11818 184.4
[M+NH4]+ 383.15928 191.4
[M+K]+ 404.08862 183.1
[M+H-H2O]+ 348.12272 175.4
[M+HCOO]- 410.12366 191.2
[M+CH3COO]- 424.13931 191.3
[M+Na-2H]- 386.10013 182.4
[M]+ 365.12491 179.7
[M]- 365.12601 179.7
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