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

C21H17F3N6O3 — CID 155884298

About 5-methyl-6-[5-(6-oxo-1H-pyridin-2-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-(6-oxo-1H-pyridin-2-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 155884298) has the molecular formula C21H17F3N6O3 and a molecular weight of 458.40 g/mol. Its IUPAC name is 5-methyl-6-[5-(6-oxo-1H-pyridin-2-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-(6-oxo-1H-pyridin-2-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: 155884298
• Molecular Formula: C21H17F3N6O3
• Molecular Weight: 458.40 g/mol
• Exact Mass: 458.13
• IUPAC Name: 5-methyl-6-[5-(6-oxo-1H-pyridin-2-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(-c3cccc(=O)[nH]3)o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1
• InChI: InChI=1S/C21H17F3N6O3/c1-10-14(19-28-27-18(33-19)12-8-5-9-13(31)26-12)20(32)30-17(25-10)15(11-6-3-2-4-7-11)16(29-30)21(22,23)24/h2-9,15-17,25,29H,1H3,(H,26,31)
• InChIKey: YOUXKHMPWIFGDS-UHFFFAOYSA-N
• XLogP: 2.15
• TPSA: 116.15 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	458.40
LogP ≤ 5	2.15
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-methyl-6-[5-(6-oxo-1H-pyridin-2-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-(6-oxo-1H-pyridin-2-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 155884298) is 5-methyl-6-[5-(6-oxo-1H-pyridin-2-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-(6-oxo-1H-pyridin-2-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-(6-oxo-1H-pyridin-2-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(-c3cccc(=O)[nH]3)o2)C(=O)N2NC(C(F)(F)F)C(c3ccccc3)C2N1.

What is the InChIKey of 5-methyl-6-[5-(6-oxo-1H-pyridin-2-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 YOUXKHMPWIFGDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17F3N6O3/c1-10-14(19-28-27-18(33-19)12-8-5-9-13(31)26-12)20(32)30-17(25-10)15(11-6-3-2-4-7-11)16(29-30)21(22,23)24/h2-9,15-17,25,29H,1H3,(H,26,31).

What are the key properties of 5-methyl-6-[5-(6-oxo-1H-pyridin-2-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-(6-oxo-1H-pyridin-2-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 458.40 g/mol, XLogP of 2.15, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-methyl-6-[5-(6-oxo-1H-pyridin-2-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 155884298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).