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

C19H13BrCl2N6O2S — CID 71723930

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

3-bromo-N-[4-chloro-2-methyl-6-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (PubChem CID 71723930) has the molecular formula C19H13BrCl2N6O2S and a molecular weight of 540.23 g/mol. Its IUPAC name is 3-bromo-N-[4-chloro-2-methyl-6-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

Molecular Properties

• Compound Name: 3-bromo-N-[4-chloro-2-methyl-6-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• PubChem CID: 71723930
• Molecular Formula: C19H13BrCl2N6O2S
• Molecular Weight: 540.23 g/mol
• Exact Mass: 537.94
• IUPAC Name: 3-bromo-N-[4-chloro-2-methyl-6-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide
• SMILES: CSc1nnc(-c2cc(Cl)cc(C)c2NC(=O)c2cc(Br)nn2-c2ncccc2Cl)o1
• InChI: InChI=1S/C19H13BrCl2N6O2S/c1-9-6-10(21)7-11(18-25-26-19(30-18)31-2)15(9)24-17(29)13-8-14(20)27-28(13)16-12(22)4-3-5-23-16/h3-8H,1-2H3,(H,24,29)
• InChIKey: LQBKVKBPPYBMDY-UHFFFAOYSA-N
• XLogP: 5.67
• TPSA: 98.73 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	540.23
LogP ≤ 5	5.67
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 3-bromo-N-[4-chloro-2-methyl-6-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide (CID 71723930) is 3-bromo-N-[4-chloro-2-methyl-6-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide.

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

The canonical SMILES for 3-bromo-N-[4-chloro-2-methyl-6-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is CSc1nnc(-c2cc(Cl)cc(C)c2NC(=O)c2cc(Br)nn2-c2ncccc2Cl)o1.

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

The InChIKey is LQBKVKBPPYBMDY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13BrCl2N6O2S/c1-9-6-10(21)7-11(18-25-26-19(30-18)31-2)15(9)24-17(29)13-8-14(20)27-28(13)16-12(22)4-3-5-23-16/h3-8H,1-2H3,(H,24,29).

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

3-bromo-N-[4-chloro-2-methyl-6-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide has a molecular weight of 540.23 g/mol, XLogP of 5.67, 5 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 3-bromo-N-[4-chloro-2-methyl-6-(5-methylsulfanyl-1,3,4-oxadiazol-2-yl)phenyl]-1-(3-chloro-2-pyridinyl)pyrazole-5-carboxamide is sourced from PubChem (CID 71723930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).