5-(4-chlorophenyl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine

C22H16ClF3N6O2S — CID 155738817

About 5-(4-chlorophenyl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine

5-(4-chlorophenyl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine (PubChem CID 155738817) has the molecular formula C22H16ClF3N6O2S and a molecular weight of 520.92 g/mol. Its IUPAC name is 5-(4-chlorophenyl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine.

Molecular Properties

• Compound Name: 5-(4-chlorophenyl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine
• PubChem CID: 155738817
• Molecular Formula: C22H16ClF3N6O2S
• Molecular Weight: 520.92 g/mol
• Exact Mass: 520.07
• IUPAC Name: 5-(4-chlorophenyl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine
• SMILES: CCS(=O)(=O)c1nn2ccc(-c3ccc(Cl)cc3)nc2c1-c1nc2cc(C(F)(F)F)cnc2n1C
• InChI: InChI=1S/C22H16ClF3N6O2S/c1-3-35(33,34)21-17(19-29-16-10-13(22(24,25)26)11-27-18(16)31(19)2)20-28-15(8-9-32(20)30-21)12-4-6-14(23)7-5-12/h4-11H,3H2,1-2H3
• InChIKey: HHWLAZYUMIXEEU-UHFFFAOYSA-N
• XLogP: 4.81
• TPSA: 95.04 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	520.92
LogP ≤ 5	4.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of 5-(4-chlorophenyl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine?

The IUPAC name of 5-(4-chlorophenyl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine (CID 155738817) is 5-(4-chlorophenyl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine.

What is the SMILES notation for 5-(4-chlorophenyl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine?

The canonical SMILES for 5-(4-chlorophenyl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine is CCS(=O)(=O)c1nn2ccc(-c3ccc(Cl)cc3)nc2c1-c1nc2cc(C(F)(F)F)cnc2n1C.

What is the InChIKey of 5-(4-chlorophenyl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine?

The InChIKey is HHWLAZYUMIXEEU-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16ClF3N6O2S/c1-3-35(33,34)21-17(19-29-16-10-13(22(24,25)26)11-27-18(16)31(19)2)20-28-15(8-9-32(20)30-21)12-4-6-14(23)7-5-12/h4-11H,3H2,1-2H3.

What are the key properties of 5-(4-chlorophenyl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine?

5-(4-chlorophenyl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine has a molecular weight of 520.92 g/mol, XLogP of 4.81, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-(4-chlorophenyl)-2-ethylsulfonyl-3-[3-methyl-6-(trifluoromethyl)imidazo[4,5-b]pyridin-2-yl]pyrazolo[1,5-a]pyrimidine is sourced from PubChem (CID 155738817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).