[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

C20H18BrClN4O3 — CID 55305489

About [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (PubChem CID 55305489) has the molecular formula C20H18BrClN4O3 and a molecular weight of 477.75 g/mol. Its IUPAC name is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

Molecular Properties

• Compound Name: [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
• PubChem CID: 55305489
• Molecular Formula: C20H18BrClN4O3
• Molecular Weight: 477.75 g/mol
• Exact Mass: 476.03
• IUPAC Name: [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate
• SMILES: Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)n2)n1
• InChI: InChI=1S/C20H18BrClN4O3/c1-11-8-14(4-5-15(11)21)23-18(27)10-29-20(28)19-16(22)6-7-17(24-19)26-13(3)9-12(2)25-26/h4-9H,10H2,1-3H3,(H,23,27)
• InChIKey: BXZJCTFLACKQOQ-UHFFFAOYSA-N
• XLogP: 4.40
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.75
LogP ≤ 5	4.40
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

The IUPAC name of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate (CID 55305489) is [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate.

What is the SMILES notation for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

The canonical SMILES for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is Cc1cc(C)n(-c2ccc(Cl)c(C(=O)OCC(=O)Nc3ccc(Br)c(C)c3)n2)n1.

What is the InChIKey of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

The InChIKey is BXZJCTFLACKQOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H18BrClN4O3/c1-11-8-14(4-5-15(11)21)23-18(27)10-29-20(28)19-16(22)6-7-17(24-19)26-13(3)9-12(2)25-26/h4-9H,10H2,1-3H3,(H,23,27).

What are the key properties of [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate?

[2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate has a molecular weight of 477.75 g/mol, XLogP of 4.40, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(4-bromo-3-methylanilino)-2-oxoethyl] 3-chloro-6-(3,5-dimethylpyrazol-1-yl)pyridine-2-carboxylate is sourced from PubChem (CID 55305489), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).