CID 771943

5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid

Structural Information

Molecular Formula
C19H13N3O2
SMILES
C1=CC=C(C=C1)C2=CC(=NC3=CC(=NN23)C(=O)O)C4=CC=CC=C4
InChI
InChI=1S/C19H13N3O2/c23-19(24)16-12-18-20-15(13-7-3-1-4-8-13)11-17(22(18)21-16)14-9-5-2-6-10-14/h1-12H,(H,23,24)
InChIKey
MFCIBMPTHZCBFX-UHFFFAOYSA-N
Compound name
5,7-diphenylpyrazolo[1,5-a]pyrimidine-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

9
References

41
Patents

315.10077 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 316.10805 172.6
[M+Na]+ 338.08999 182.5
[M-H]- 314.09349 179.0
[M+NH4]+ 333.13459 184.5
[M+K]+ 354.06393 175.7
[M+H-H2O]+ 298.09803 162.0
[M+HCOO]- 360.09897 192.3
[M+CH3COO]- 374.11462 183.5
[M+Na-2H]- 336.07544 177.6
[M]+ 315.10022 173.9
[M]- 315.10132 173.9
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

patents stripe