CID 25174101

1-[1-(3-aminophenyl)-3-tert-butyl-1h-pyrazol-5-yl]-3-naphthalen-1-ylurea

Structural Information

Molecular Formula
C24H25N5O
SMILES
CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=CC=CC3=CC=CC=C32)C4=CC=CC(=C4)N
InChI
InChI=1S/C24H25N5O/c1-24(2,3)21-15-22(29(28-21)18-11-7-10-17(25)14-18)27-23(30)26-20-13-6-9-16-8-4-5-12-19(16)20/h4-15H,25H2,1-3H3,(H2,26,27,30)
InChIKey
HJWMLCDGRWWLAQ-UHFFFAOYSA-N
Compound name
1-[2-(3-aminophenyl)-5-tert-butylpyrazol-3-yl]-3-naphthalen-1-ylurea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

3
Patents

399.2059 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 400.21318 198.0
[M+Na]+ 422.19512 205.1
[M-H]- 398.19862 206.6
[M+NH4]+ 417.23972 208.0
[M+K]+ 438.16906 198.4
[M+H-H2O]+ 382.20316 187.6
[M+HCOO]- 444.20410 219.7
[M+CH3COO]- 458.21975 207.1
[M+Na-2H]- 420.18057 202.6
[M]+ 399.20535 198.0
[M]- 399.20645 198.0
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