[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

C20H18Cl2N4O4 — CID 2078653

About [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 2078653) has the molecular formula C20H18Cl2N4O4 and a molecular weight of 449.29 g/mol. Its IUPAC name is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

• Compound Name: [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• PubChem CID: 2078653
• Molecular Formula: C20H18Cl2N4O4
• Molecular Weight: 449.29 g/mol
• Exact Mass: 448.07
• IUPAC Name: [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
• SMILES: Cc1cc(NC(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2Cl)no1
• InChI: InChI=1S/C20H18Cl2N4O4/c1-12-9-17(25-30-12)23-18(27)11-29-19(28)8-7-15-13(2)24-26(20(15)22)10-14-5-3-4-6-16(14)21/h3-9H,10-11H2,1-2H3,(H,23,25,27)/b8-7+
• InChIKey: ZRJBSNIDAQYVMF-BQYQJAHWSA-N
• XLogP: 4.04
• TPSA: 99.25 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	449.29
LogP ≤ 5	4.04
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The IUPAC name of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate (CID 2078653) is [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate.

What is the SMILES notation for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The canonical SMILES for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is Cc1cc(NC(=O)COC(=O)/C=C/c2c(C)nn(Cc3ccccc3Cl)c2Cl)no1.

What is the InChIKey of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

The InChIKey is ZRJBSNIDAQYVMF-BQYQJAHWSA-N. The full InChI is InChI=1S/C20H18Cl2N4O4/c1-12-9-17(25-30-12)23-18(27)11-29-19(28)8-7-15-13(2)24-26(20(15)22)10-14-5-3-4-6-16(14)21/h3-9H,10-11H2,1-2H3,(H,23,25,27)/b8-7+.

What are the key properties of [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate?

[2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 449.29 g/mol, XLogP of 4.04, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(5-methyl-1,2-oxazol-3-yl)amino]-2-oxoethyl] (E)-3-[5-chloro-1-[(2-chlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2078653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).