[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

C16H18Cl2N4O3 — CID 7904237

About [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (PubChem CID 7904237) has the molecular formula C16H18Cl2N4O3 and a molecular weight of 385.25 g/mol. Its IUPAC name is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
• PubChem CID: 7904237
• Molecular Formula: C16H18Cl2N4O3
• Molecular Weight: 385.25 g/mol
• Exact Mass: 384.08
• IUPAC Name: [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate
• SMILES: Cc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)Nc1cccnc1Cl
• InChI: InChI=1S/C16H18Cl2N4O3/c1-9(2)7-22-15(18)13(10(3)21-22)16(24)25-8-12(23)20-11-5-4-6-19-14(11)17/h4-6,9H,7-8H2,1-3H3,(H,20,23)
• InChIKey: OXMFKGCPGYYSSY-UHFFFAOYSA-N
• XLogP: 3.34
• TPSA: 86.11 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 25
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	385.25
LogP ≤ 5	3.34
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?

The IUPAC name of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate (CID 7904237) is [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate.

What is the SMILES notation for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?

The canonical SMILES for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is Cc1nn(CC(C)C)c(Cl)c1C(=O)OCC(=O)Nc1cccnc1Cl.

What is the InChIKey of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?

The InChIKey is OXMFKGCPGYYSSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18Cl2N4O3/c1-9(2)7-22-15(18)13(10(3)21-22)16(24)25-8-12(23)20-11-5-4-6-19-14(11)17/h4-6,9H,7-8H2,1-3H3,(H,20,23).

What are the key properties of [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate?

[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate has a molecular weight of 385.25 g/mol, XLogP of 3.34, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 5-chloro-3-methyl-1-(2-methylpropyl)pyrazole-4-carboxylate is sourced from PubChem (CID 7904237), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).