5-(chloromethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

C18H16ClN5O4S — CID 135922211

About 5-(chloromethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one

5-(chloromethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (PubChem CID 135922211) has the molecular formula C18H16ClN5O4S and a molecular weight of 433.88 g/mol. Its IUPAC name is 5-(chloromethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

Molecular Properties

• Compound Name: 5-(chloromethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
• PubChem CID: 135922211
• Molecular Formula: C18H16ClN5O4S
• Molecular Weight: 433.88 g/mol
• Exact Mass: 433.06
• IUPAC Name: 5-(chloromethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one
• SMILES: COc1ccc(-c2noc(-c3c(SC)[nH]n4c(=O)cc(CCl)nc34)n2)cc1OC
• InChI: InChI=1S/C18H16ClN5O4S/c1-26-11-5-4-9(6-12(11)27-2)15-21-17(28-23-15)14-16-20-10(8-19)7-13(25)24(16)22-18(14)29-3/h4-7,22H,8H2,1-3H3
• InChIKey: WZJMSFQGDOUONH-UHFFFAOYSA-N
• XLogP: 3.22
• TPSA: 107.54 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	433.88
LogP ≤ 5	3.22
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-(chloromethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The IUPAC name of 5-(chloromethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one (CID 135922211) is 5-(chloromethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one.

What is the SMILES notation for 5-(chloromethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The canonical SMILES for 5-(chloromethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is COc1ccc(-c2noc(-c3c(SC)[nH]n4c(=O)cc(CCl)nc34)n2)cc1OC.

What is the InChIKey of 5-(chloromethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

The InChIKey is WZJMSFQGDOUONH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H16ClN5O4S/c1-26-11-5-4-9(6-12(11)27-2)15-21-17(28-23-15)14-16-20-10(8-19)7-13(25)24(16)22-18(14)29-3/h4-7,22H,8H2,1-3H3.

What are the key properties of 5-(chloromethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one?

5-(chloromethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one has a molecular weight of 433.88 g/mol, XLogP of 3.22, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(chloromethyl)-3-[3-(3,4-dimethoxyphenyl)-1,2,4-oxadiazol-5-yl]-2-methylsulfanyl-1H-pyrazolo[1,5-a]pyrimidin-7-one is sourced from PubChem (CID 135922211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).