[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate

C24H23F2N3O3 — CID 55400438

IUPAC[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCC(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C24H23F2N3O3/c1-16-21(17(2)29(27-16)20-10-8-19(25)9-11-20)12-13-24(31)32-15-23(30)28(3)14-18-6-4-5-7-22(18)26/h4-13H,14-15H2,1-3H3/b13-12+
InChIKeyZQNQGXUIUXUEPG-OUKQBFOZSA-N
MW439.46 g/mol
LogP3.98
Rot. Bonds7

About [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate

[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 55400438) has the molecular formula C24H23F2N3O3 and a molecular weight of 439.46 g/mol. Its IUPAC name is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID55400438
Molecular FormulaC24H23F2N3O3
Molecular Weight439.46 g/mol
Exact Mass439.17
IUPAC Name[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCC(=O)N(C)Cc1ccccc1F
InChIInChI=1S/C24H23F2N3O3/c1-16-21(17(2)29(27-16)20-10-8-19(25)9-11-20)12-13-24(31)32-15-23(30)28(3)14-18-6-4-5-7-22(18)26/h4-13H,14-15H2,1-3H3/b13-12+
InChIKeyZQNQGXUIUXUEPG-OUKQBFOZSA-N
XLogP3.98
TPSA64.43 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500439.46
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 55326475
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]-N-(2-hydroxyethyl)-N-methylprop-2-enamide
CID 110886170
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55309626
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
[2-(methylamino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 3670782
[2-[N-(cyanomethyl)anilino]-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 41061996
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55356177
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2667600
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2403871
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[3-(trifluoromethyl)phenyl]prop-2-enoate
CID 55397065
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913108
N-[(3,5-dimethyl-1-phenylpyrazol-4-yl)methyl]-2-(2-fluorophenyl)-N-methylacetamide
CID 9268418

Frequently Asked Questions

What is the IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 55400438) is [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate is Cc1nn(-c2ccc(F)cc2)c(C)c1/C=C/C(=O)OCC(=O)N(C)Cc1ccccc1F.
What is the InChIKey of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is ZQNQGXUIUXUEPG-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H23F2N3O3/c1-16-21(17(2)29(27-16)20-10-8-19(25)9-11-20)12-13-24(31)32-15-23(30)28(3)14-18-6-4-5-7-22(18)26/h4-13H,14-15H2,1-3H3/b13-12+.
What are the key properties of [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 439.46 g/mol, XLogP of 3.98, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 55400438), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).