[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

C24H23ClFN3O4 — CID 55356178

IUPAC[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccccc1CN(C)C(=O)COC(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C24H23ClFN3O4/c1-16-20(24(25)29(27-16)19-10-8-18(26)9-11-19)12-13-23(31)33-15-22(30)28(2)14-17-6-4-5-7-21(17)32-3/h4-13H,14-15H2,1-3H3/b13-12+
InChIKeyWMCYJCLCTZWCJX-OUKQBFOZSA-N
MW471.92 g/mol
LogP4.20
Rot. Bonds8

About [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 55356178) has the molecular formula C24H23ClFN3O4 and a molecular weight of 471.92 g/mol. Its IUPAC name is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID55356178
Molecular FormulaC24H23ClFN3O4
Molecular Weight471.92 g/mol
Exact Mass471.14
IUPAC Name[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCOc1ccccc1CN(C)C(=O)COC(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl
InChIInChI=1S/C24H23ClFN3O4/c1-16-20(24(25)29(27-16)19-10-8-18(26)9-11-19)12-13-23(31)33-15-22(30)28(2)14-17-6-4-5-7-21(17)32-3/h4-13H,14-15H2,1-3H3/b13-12+
InChIKeyWMCYJCLCTZWCJX-OUKQBFOZSA-N
XLogP4.20
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.92
LogP ≤ 54.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 55356178) is [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is COc1ccccc1CN(C)C(=O)COC(=O)/C=C/c1c(C)nn(-c2ccc(F)cc2)c1Cl.
What is the InChIKey of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is WMCYJCLCTZWCJX-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H23ClFN3O4/c1-16-20(24(25)29(27-16)19-10-8-18(26)9-11-19)12-13-23(31)33-15-22(30)28(2)14-17-6-4-5-7-21(17)32-3/h4-13H,14-15H2,1-3H3/b13-12+.
What are the key properties of [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
[2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 471.92 g/mol, XLogP of 4.20, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-methoxyphenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 55356178), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).