methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate

C19H20Cl2N4O4 — CID 166332702

About methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate

methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate (PubChem CID 166332702) has the molecular formula C19H20Cl2N4O4 and a molecular weight of 439.30 g/mol. Its IUPAC name is methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate
• PubChem CID: 166332702
• Molecular Formula: C19H20Cl2N4O4
• Molecular Weight: 439.30 g/mol
• Exact Mass: 438.09
• IUPAC Name: methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate
• SMILES: COC(=O)c1cnn(C)c1NC(=O)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1
• InChI: InChI=1S/C19H20Cl2N4O4/c1-25-15(13(10-22-25)18(28)29-2)23-16(26)17(27)24-19(6-3-7-19)9-11-4-5-12(20)8-14(11)21/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,23,26)(H,24,27)
• InChIKey: ZTHDSRDJLFTXHB-UHFFFAOYSA-N
• XLogP: 2.73
• TPSA: 102.32 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	439.30
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diketo_group', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate?

The IUPAC name of methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate (CID 166332702) is methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate.

What is the SMILES notation for methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate?

The canonical SMILES for methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate is COC(=O)c1cnn(C)c1NC(=O)C(=O)NC1(Cc2ccc(Cl)cc2Cl)CCC1.

What is the InChIKey of methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate?

The InChIKey is ZTHDSRDJLFTXHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20Cl2N4O4/c1-25-15(13(10-22-25)18(28)29-2)23-16(26)17(27)24-19(6-3-7-19)9-11-4-5-12(20)8-14(11)21/h4-5,8,10H,3,6-7,9H2,1-2H3,(H,23,26)(H,24,27).

What are the key properties of methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate?

methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate has a molecular weight of 439.30 g/mol, XLogP of 2.73, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for methyl 5-[[2-[[1-[(2,4-dichlorophenyl)methyl]cyclobutyl]amino]-2-oxoacetyl]amino]-1-methylpyrazole-4-carboxylate is sourced from PubChem (CID 166332702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).