3-[2-[4-[[2-methyl-4-(6-methyloxan-3-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

C31H33N5O4 — CID 136642714

About 3-[2-[4-[[2-methyl-4-(6-methyloxan-3-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one

3-[2-[4-[[2-methyl-4-(6-methyloxan-3-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (PubChem CID 136642714) has the molecular formula C31H33N5O4 and a molecular weight of 539.64 g/mol. Its IUPAC name is 3-[2-[4-[[2-methyl-4-(6-methyloxan-3-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

Molecular Properties

• Compound Name: 3-[2-[4-[[2-methyl-4-(6-methyloxan-3-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• PubChem CID: 136642714
• Molecular Formula: C31H33N5O4
• Molecular Weight: 539.64 g/mol
• Exact Mass: 539.25
• IUPAC Name: 3-[2-[4-[[2-methyl-4-(6-methyloxan-3-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one
• SMILES: CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCC(C)OC2)c2cc(C)nn12
• InChI: InChI=1S/C31H33N5O4/c1-4-7-27-26(30(37)35(23-15-10-20(3)39-18-23)28-16-19(2)33-36(27)28)17-21-11-13-22(14-12-21)24-8-5-6-9-25(24)29-32-31(38)40-34-29/h5-6,8-9,11-14,16,20,23H,4,7,10,15,17-18H2,1-3H3,(H,32,34,38)
• InChIKey: IOWWWXRCCVPTQC-UHFFFAOYSA-N
• XLogP: 5.10
• TPSA: 107.42 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	539.64
LogP ≤ 5	5.10
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-[2-[4-[[2-methyl-4-(6-methyloxan-3-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one (CID 136642714) is 3-[2-[4-[[2-methyl-4-(6-methyloxan-3-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one.

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

The canonical SMILES for 3-[2-[4-[[2-methyl-4-(6-methyloxan-3-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is CCCc1c(Cc2ccc(-c3ccccc3-c3noc(=O)[nH]3)cc2)c(=O)n(C2CCC(C)OC2)c2cc(C)nn12.

What is the InChIKey of 3-[2-[4-[[2-methyl-4-(6-methyloxan-3-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one?

The InChIKey is IOWWWXRCCVPTQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33N5O4/c1-4-7-27-26(30(37)35(23-15-10-20(3)39-18-23)28-16-19(2)33-36(27)28)17-21-11-13-22(14-12-21)24-8-5-6-9-25(24)29-32-31(38)40-34-29/h5-6,8-9,11-14,16,20,23H,4,7,10,15,17-18H2,1-3H3,(H,32,34,38).

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

3-[2-[4-[[2-methyl-4-(6-methyloxan-3-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one has a molecular weight of 539.64 g/mol, XLogP of 5.10, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[2-[4-[[2-methyl-4-(6-methyloxan-3-yl)-5-oxo-7-propylpyrazolo[1,5-a]pyrimidin-6-yl]methyl]phenyl]phenyl]-4H-1,2,4-oxadiazol-5-one is sourced from PubChem (CID 136642714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).