4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide

C24H17F3N6O3S — CID 154275747

IUPAC4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2noc(-c3cc4nc(-c5ccc(C(F)(F)F)cc5)cc(C5CC5)n4n3)n2)cc1
InChIInChI=1S/C24H17F3N6O3S/c25-24(26,27)16-7-3-13(4-8-16)18-11-20(14-1-2-14)33-21(29-18)12-19(31-33)23-30-22(32-36-23)15-5-9-17(10-6-15)37(28,34)35/h3-12,14H,1-2H2,(H2,28,34,35)
InChIKeyZSVAJMVFOYNQJX-UHFFFAOYSA-N
MW526.50 g/mol
LogP4.66
Rot. Bonds5

About 4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide

4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide (PubChem CID 154275747) has the molecular formula C24H17F3N6O3S and a molecular weight of 526.50 g/mol. Its IUPAC name is 4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
PubChem CID154275747
Molecular FormulaC24H17F3N6O3S
Molecular Weight526.50 g/mol
Exact Mass526.10
IUPAC Name4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
SMILESNS(=O)(=O)c1ccc(-c2noc(-c3cc4nc(-c5ccc(C(F)(F)F)cc5)cc(C5CC5)n4n3)n2)cc1
InChIInChI=1S/C24H17F3N6O3S/c25-24(26,27)16-7-3-13(4-8-16)18-11-20(14-1-2-14)33-21(29-18)12-19(31-33)23-30-22(32-36-23)15-5-9-17(10-6-15)37(28,34)35/h3-12,14H,1-2H2,(H2,28,34,35)
InChIKeyZSVAJMVFOYNQJX-UHFFFAOYSA-N
XLogP4.66
TPSA129.27 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.50
LogP ≤ 54.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

3-[5-[7-(difluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 154162929
4-[5-(1-piperidin-4-ylpyrazol-3-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 167785933
3-[5-[4-(difluoromethyl)-6-[4-(trifluoromethyl)phenyl]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 57468862
5-[1-(4-chlorophenyl)sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 42585119
4-[5-(oxan-4-yl)-1,2,4-oxadiazol-3-yl]benzenesulfonamide
CID 136535361
5-[1-(4-chlorophenyl)sulfonylpiperidin-3-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 45498638
N-(2-chloro-5-sulfamoylphenyl)-7-(trifluoromethyl)-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidine-2-carboxamide
CID 160687651
5-cyclobutyl-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 2781838
5-[1-[4-(trifluoromethoxy)phenyl]sulfonylpiperidin-4-yl]-3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazole
CID 46096587
6-(4-chlorophenyl)-2-[3-[4-(trifluoromethyl)phenyl]-1,2,4-oxadiazol-5-yl]-6,7-dihydro-4H-pyrazolo[5,1-c][1,4]oxazine
CID 91889925
2-[4-[5-[5-(3,4-dimethylphenyl)-7-(trifluoromethyl)pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]phenoxy]acetamide
CID 19332436
methyl-oxo-[4-[5-(trifluoromethyl)-1,2,4-oxadiazol-3-yl]phenyl]imino-[4-(trifluoromethyl)phenyl]-λ6-sulfane
CID 155279202

Frequently Asked Questions

What is the IUPAC name of 4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The IUPAC name of 4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide (CID 154275747) is 4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide.
What is the SMILES notation for 4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The canonical SMILES for 4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide is NS(=O)(=O)c1ccc(-c2noc(-c3cc4nc(-c5ccc(C(F)(F)F)cc5)cc(C5CC5)n4n3)n2)cc1.
What is the InChIKey of 4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
The InChIKey is ZSVAJMVFOYNQJX-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H17F3N6O3S/c25-24(26,27)16-7-3-13(4-8-16)18-11-20(14-1-2-14)33-21(29-18)12-19(31-33)23-30-22(32-36-23)15-5-9-17(10-6-15)37(28,34)35/h3-12,14H,1-2H2,(H2,28,34,35).
What are the key properties of 4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide?
4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide has a molecular weight of 526.50 g/mol, XLogP of 4.66, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[5-[7-cyclopropyl-5-[4-(trifluoromethyl)phenyl]pyrazolo[1,5-a]pyrimidin-2-yl]-1,2,4-oxadiazol-3-yl]benzenesulfonamide is sourced from PubChem (CID 154275747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).