[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C24H24ClN3O3 — CID 46622582

About [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 46622582) has the molecular formula C24H24ClN3O3 and a molecular weight of 437.93 g/mol. Its IUPAC name is [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

• Compound Name: [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
• PubChem CID: 46622582
• Molecular Formula: C24H24ClN3O3
• Molecular Weight: 437.93 g/mol
• Exact Mass: 437.15
• IUPAC Name: [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
• SMILES: Cc1ccc(Cl)cc1NC(=O)C(C)OC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C
• InChI: InChI=1S/C24H24ClN3O3/c1-15-10-11-19(25)14-22(15)26-24(30)18(4)31-23(29)13-12-21-16(2)27-28(17(21)3)20-8-6-5-7-9-20/h5-14,18H,1-4H3,(H,26,30)/b13-12+
• InChIKey: PFEWEORQVNXJDB-OUKQBFOZSA-N
• XLogP: 5.03
• TPSA: 73.22 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	437.93
LogP ≤ 5	5.03
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

The IUPAC name of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 46622582) is [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

What is the SMILES notation for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

The canonical SMILES for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1ccc(Cl)cc1NC(=O)C(C)OC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1C.

What is the InChIKey of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

The InChIKey is PFEWEORQVNXJDB-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H24ClN3O3/c1-15-10-11-19(25)14-22(15)26-24(30)18(4)31-23(29)13-12-21-16(2)27-28(17(21)3)20-8-6-5-7-9-20/h5-14,18H,1-4H3,(H,26,30)/b13-12+.

What are the key properties of [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?

[1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 437.93 g/mol, XLogP of 5.03, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for [1-(5-chloro-2-methylanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 46622582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).