6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

C25H22Cl2N4O5S2 — CID 68915485

About 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide

6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 68915485) has the molecular formula C25H22Cl2N4O5S2 and a molecular weight of 593.51 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 68915485
• Molecular Formula: C25H22Cl2N4O5S2
• Molecular Weight: 593.51 g/mol
• Exact Mass: 592.04
• IUPAC Name: 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CS(=O)(=O)Cc1nn2c(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)cnc2c1C(=O)NC1CCS(=O)(=O)C1
• InChI: InChI=1S/C25H22Cl2N4O5S2/c1-37(33,34)14-21-22(25(32)29-17-10-11-38(35,36)13-17)24-28-12-19(18-4-2-3-5-20(18)27)23(31(24)30-21)15-6-8-16(26)9-7-15/h2-9,12,17H,10-11,13-14H2,1H3,(H,29,32)
• InChIKey: KFQYTQVLOUJTDR-UHFFFAOYSA-N
• XLogP: 3.83
• TPSA: 127.57 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	593.51
LogP ≤ 5	3.83
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The IUPAC name of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 68915485) is 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

What is the SMILES notation for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The canonical SMILES for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CS(=O)(=O)Cc1nn2c(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)cnc2c1C(=O)NC1CCS(=O)(=O)C1.

What is the InChIKey of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

The InChIKey is KFQYTQVLOUJTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22Cl2N4O5S2/c1-37(33,34)14-21-22(25(32)29-17-10-11-38(35,36)13-17)24-28-12-19(18-4-2-3-5-20(18)27)23(31(24)30-21)15-6-8-16(26)9-7-15/h2-9,12,17H,10-11,13-14H2,1H3,(H,29,32).

What are the key properties of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide?

6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 593.51 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-(1,1-dioxothiolan-3-yl)-2-(methylsulfonylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 68915485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).