1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile

C20H16ClN7O3 — CID 139486528

About 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile

1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile (PubChem CID 139486528) has the molecular formula C20H16ClN7O3 and a molecular weight of 437.85 g/mol. Its IUPAC name is 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile
• PubChem CID: 139486528
• Molecular Formula: C20H16ClN7O3
• Molecular Weight: 437.85 g/mol
• Exact Mass: 437.10
• IUPAC Name: 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile
• SMILES: Cn1cnc2c(C#N)nn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c2c1=O
• InChI: InChI=1S/C20H16ClN7O3/c1-27-10-23-17-14(7-22)25-28(18(17)20(27)29)8-16-24-19(26-31-16)12-6-15(30-9-12)11-2-4-13(21)5-3-11/h2-5,10,12,15H,6,8-9H2,1H3/t12-,15+/m0/s1
• InChIKey: XJJNUZPFNULXJQ-SWLSCSKDSA-N
• XLogP: 2.33
• TPSA: 124.65 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	437.85
LogP ≤ 5	2.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile?

The IUPAC name of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile (CID 139486528) is 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile.

What is the SMILES notation for 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile?

The canonical SMILES for 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile is Cn1cnc2c(C#N)nn(Cc3nc([C@@H]4CO[C@@H](c5ccc(Cl)cc5)C4)no3)c2c1=O.

What is the InChIKey of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile?

The InChIKey is XJJNUZPFNULXJQ-SWLSCSKDSA-N. The full InChI is InChI=1S/C20H16ClN7O3/c1-27-10-23-17-14(7-22)25-28(18(17)20(27)29)8-16-24-19(26-31-16)12-6-15(30-9-12)11-2-4-13(21)5-3-11/h2-5,10,12,15H,6,8-9H2,1H3/t12-,15+/m0/s1.

What are the key properties of 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile?

1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile has a molecular weight of 437.85 g/mol, XLogP of 2.33, 4 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[[3-[(3R,5R)-5-(4-chlorophenyl)oxolan-3-yl]-1,2,4-oxadiazol-5-yl]methyl]-6-methyl-7-oxopyrazolo[4,5-d]pyrimidine-3-carbonitrile is sourced from PubChem (CID 139486528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).