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

C24H22FN3O4 — CID 55309626

IUPAC[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C24H22FN3O4/c1-15-22(16(2)28(27-15)21-10-6-19(25)7-11-21)12-13-24(31)32-14-23(30)18-4-8-20(9-5-18)26-17(3)29/h4-13H,14H2,1-3H3,(H,26,29)/b13-12+
InChIKeyVHVQELSDOGSXKE-OUKQBFOZSA-N
MW435.46 g/mol
LogP4.03
Rot. Bonds7

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

[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate (PubChem CID 55309626) has the molecular formula C24H22FN3O4 and a molecular weight of 435.46 g/mol. Its IUPAC name is [2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
PubChem CID55309626
Molecular FormulaC24H22FN3O4
Molecular Weight435.46 g/mol
Exact Mass435.16
IUPAC Name[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
SMILESCC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2C)cc1
InChIInChI=1S/C24H22FN3O4/c1-15-22(16(2)28(27-15)21-10-6-19(25)7-11-21)12-13-24(31)32-14-23(30)18-4-8-20(9-5-18)26-17(3)29/h4-13H,14H2,1-3H3,(H,26,29)/b13-12+
InChIKeyVHVQELSDOGSXKE-OUKQBFOZSA-N
XLogP4.03
TPSA90.29 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.46
LogP ≤ 54.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575048
[2-[4-(butanoylamino)phenyl]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55356177
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913259
(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 47102587
N-[4-[(E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoyl]phenyl]ethanesulfonamide
CID 56528887
N-(3,4-dichlorophenyl)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enamide
CID 4968997
[2-[(2-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55400438
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913108
[2-[(4-fluorophenyl)methyl-methylamino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 55326475
[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913301
[2-(4-acetamidophenyl)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 8575341
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913311

Frequently Asked Questions

What is the IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate (CID 55309626) is [2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate is CC(=O)Nc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2C)cc1.
What is the InChIKey of [2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
The InChIKey is VHVQELSDOGSXKE-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H22FN3O4/c1-15-22(16(2)28(27-15)21-10-6-19(25)7-11-21)12-13-24(31)32-14-23(30)18-4-8-20(9-5-18)26-17(3)29/h4-13H,14H2,1-3H3,(H,26,29)/b13-12+.
What are the key properties of [2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate?
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate has a molecular weight of 435.46 g/mol, XLogP of 4.03, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 55309626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).