CID 15958131

6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexyl-pyrazolo[1,5-a]pyrimidine-3-carboxylic acid

Structural Information

Molecular Formula
C21H17F6N3O2
SMILES
C1CCC(CC1)C2=C(C=NC3=C(C=NN23)C(=O)O)C4=CC(=CC(=C4)C(F)(F)F)C(F)(F)F
InChI
InChI=1S/C21H17F6N3O2/c22-20(23,24)13-6-12(7-14(8-13)21(25,26)27)15-9-28-18-16(19(31)32)10-29-30(18)17(15)11-4-2-1-3-5-11/h6-11H,1-5H2,(H,31,32)
InChIKey
IEQCVSHBSYNQLF-UHFFFAOYSA-N
Compound name
6-[3,5-bis(trifluoromethyl)phenyl]-7-cyclohexylpyrazolo[1,5-a]pyrimidine-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

457.1225 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 458.12978 205.3
[M+Na]+ 480.11172 214.3
[M-H]- 456.11522 203.7
[M+NH4]+ 475.15632 211.7
[M+K]+ 496.08566 206.1
[M+H-H2O]+ 440.11976 190.5
[M+HCOO]- 502.12070 210.3
[M+CH3COO]- 516.13635 228.5
[M+Na-2H]- 478.09717 203.4
[M]+ 457.12195 196.4
[M]- 457.12305 196.4
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