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

C25H22Cl2N4O3S2 — CID 68914934

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

6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(methylsulfanylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (PubChem CID 68914934) has the molecular formula C25H22Cl2N4O3S2 and a molecular weight of 561.52 g/mol. Its IUPAC name is 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(methylsulfanylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

Molecular Properties

• Compound Name: 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(methylsulfanylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• PubChem CID: 68914934
• Molecular Formula: C25H22Cl2N4O3S2
• Molecular Weight: 561.52 g/mol
• Exact Mass: 560.05
• IUPAC Name: 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(methylsulfanylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide
• SMILES: CSCc1nn2c(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)cnc2c1C(=O)N[C@@H]1CCS(=O)(=O)C1
• InChI: InChI=1S/C25H22Cl2N4O3S2/c1-35-13-21-22(25(32)29-17-10-11-36(33,34)14-17)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)/t17-/m1/s1
• InChIKey: SHRHJMYMHRYRBV-QGZVFWFLSA-N
• XLogP: 5.15
• TPSA: 93.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	561.52
LogP ≤ 5	5.15
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(methylsulfanylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide (CID 68914934) is 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(methylsulfanylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide.

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

The canonical SMILES for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(methylsulfanylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is CSCc1nn2c(-c3ccc(Cl)cc3)c(-c3ccccc3Cl)cnc2c1C(=O)N[C@@H]1CCS(=O)(=O)C1.

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

The InChIKey is SHRHJMYMHRYRBV-QGZVFWFLSA-N. The full InChI is InChI=1S/C25H22Cl2N4O3S2/c1-35-13-21-22(25(32)29-17-10-11-36(33,34)14-17)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)/t17-/m1/s1.

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

6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(methylsulfanylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide has a molecular weight of 561.52 g/mol, XLogP of 5.15, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 6-(2-chlorophenyl)-7-(4-chlorophenyl)-N-[(3R)-1,1-dioxothiolan-3-yl]-2-(methylsulfanylmethyl)pyrazolo[1,5-a]pyrimidine-3-carboxamide is sourced from PubChem (CID 68914934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).