3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrazole-5-carboxamide

C20H16BrClN6O4S — CID 175164791

About 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrazole-5-carboxamide

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrazole-5-carboxamide (PubChem CID 175164791) has the molecular formula C20H16BrClN6O4S and a molecular weight of 551.81 g/mol. Its IUPAC name is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrazole-5-carboxamide
• PubChem CID: 175164791
• Molecular Formula: C20H16BrClN6O4S
• Molecular Weight: 551.81 g/mol
• Exact Mass: 549.98
• IUPAC Name: 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrazole-5-carboxamide
• SMILES: Cc1cccc(-c2nnc(CS(C)(=O)=O)o2)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl
• InChI: InChI=1S/C20H16BrClN6O4S/c1-11-5-3-6-12(20-26-25-16(32-20)10-33(2,30)31)17(11)24-19(29)14-9-15(21)27-28(14)18-13(22)7-4-8-23-18/h3-9H,10H2,1-2H3,(H,24,29)
• InChIKey: PABZBACHSPVNKS-UHFFFAOYSA-N
• XLogP: 3.84
• TPSA: 132.87 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 9
• Rotatable Bonds: 6
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	551.81
LogP ≤ 5	3.84
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrazole-5-carboxamide?

The IUPAC name of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrazole-5-carboxamide (CID 175164791) is 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrazole-5-carboxamide.

What is the SMILES notation for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrazole-5-carboxamide?

The canonical SMILES for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrazole-5-carboxamide is Cc1cccc(-c2nnc(CS(C)(=O)=O)o2)c1NC(=O)c1cc(Br)nn1-c1ncccc1Cl.

What is the InChIKey of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrazole-5-carboxamide?

The InChIKey is PABZBACHSPVNKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H16BrClN6O4S/c1-11-5-3-6-12(20-26-25-16(32-20)10-33(2,30)31)17(11)24-19(29)14-9-15(21)27-28(14)18-13(22)7-4-8-23-18/h3-9H,10H2,1-2H3,(H,24,29).

What are the key properties of 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrazole-5-carboxamide?

3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrazole-5-carboxamide has a molecular weight of 551.81 g/mol, XLogP of 3.84, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-1-(3-chloro-2-pyridinyl)-N-[2-methyl-6-[5-(methylsulfonylmethyl)-1,3,4-oxadiazol-2-yl]phenyl]pyrazole-5-carboxamide is sourced from PubChem (CID 175164791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).