5-methyl-6-[5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

C22H25F3N6O4S — CID 155884254

About 5-methyl-6-[5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-methyl-6-[5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 155884254) has the molecular formula C22H25F3N6O4S and a molecular weight of 526.54 g/mol. Its IUPAC name is 5-methyl-6-[5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-methyl-6-[5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 155884254
• Molecular Formula: C22H25F3N6O4S
• Molecular Weight: 526.54 g/mol
• Exact Mass: 526.16
• IUPAC Name: 5-methyl-6-[5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: CC1=C(c2nnc(C3CCCN(S(C)(=O)=O)C3)o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
• InChI: InChI=1S/C22H25F3N6O4S/c1-12-15(20-28-27-19(35-20)14-9-6-10-30(11-14)36(2,33)34)21(32)31-18(26-12)16(13-7-4-3-5-8-13)17(29-31)22(23,24)25/h3-5,7-8,14,16-18,26,29H,6,9-11H2,1-2H3
• InChIKey: AJSQSPJRUUIIPH-UHFFFAOYSA-N
• XLogP: 1.93
• TPSA: 120.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	526.54
LogP ≤ 5	1.93
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-methyl-6-[5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 155884254) is 5-methyl-6-[5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-methyl-6-[5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-methyl-6-[5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is CC1=C(c2nnc(C3CCCN(S(C)(=O)=O)C3)o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.

What is the InChIKey of 5-methyl-6-[5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is AJSQSPJRUUIIPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25F3N6O4S/c1-12-15(20-28-27-19(35-20)14-9-6-10-30(11-14)36(2,33)34)21(32)31-18(26-12)16(13-7-4-3-5-8-13)17(29-31)22(23,24)25/h3-5,7-8,14,16-18,26,29H,6,9-11H2,1-2H3.

What are the key properties of 5-methyl-6-[5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one?

5-methyl-6-[5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 526.54 g/mol, XLogP of 1.93, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-6-[5-(1-methylsulfonylpiperidin-3-yl)-1,3,4-oxadiazol-2-yl]-3-phenyl-2-(trifluoromethyl)-2,3,3a,4-tetrahydro-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 155884254), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).