[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate

C21H21ClN4O4 — CID 46604939

About [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate (PubChem CID 46604939) has the molecular formula C21H21ClN4O4 and a molecular weight of 428.88 g/mol. Its IUPAC name is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
• PubChem CID: 46604939
• Molecular Formula: C21H21ClN4O4
• Molecular Weight: 428.88 g/mol
• Exact Mass: 428.13
• IUPAC Name: [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate
• SMILES: COc1ccc(Cl)cc1NC(=O)COC(=O)c1cnn(-c2ccccn2)c1C(C)C
• InChI: InChI=1S/C21H21ClN4O4/c1-13(2)20-15(11-24-26(20)18-6-4-5-9-23-18)21(28)30-12-19(27)25-16-10-14(22)7-8-17(16)29-3/h4-11,13H,12H2,1-3H3,(H,25,27)
• InChIKey: NSLMDYJFSNPCKS-UHFFFAOYSA-N
• XLogP: 3.85
• TPSA: 95.34 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	428.88
LogP ≤ 5	3.85
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?

The IUPAC name of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate (CID 46604939) is [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate.

What is the SMILES notation for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?

The canonical SMILES for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate is COc1ccc(Cl)cc1NC(=O)COC(=O)c1cnn(-c2ccccn2)c1C(C)C.

What is the InChIKey of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?

The InChIKey is NSLMDYJFSNPCKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21ClN4O4/c1-13(2)20-15(11-24-26(20)18-6-4-5-9-23-18)21(28)30-12-19(27)25-16-10-14(22)7-8-17(16)29-3/h4-11,13H,12H2,1-3H3,(H,25,27).

What are the key properties of [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate?

[2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate has a molecular weight of 428.88 g/mol, XLogP of 3.85, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-(5-chloro-2-methoxyanilino)-2-oxoethyl] 5-propan-2-yl-1-pyridin-2-ylpyrazole-4-carboxylate is sourced from PubChem (CID 46604939), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).