[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

C24H25N3O3 — CID 7913311

IUPAC[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cc1C
InChIInChI=1S/C24H25N3O3/c1-16-10-11-20(14-17(16)2)25-23(28)15-30-24(29)13-12-22-18(3)26-27(19(22)4)21-8-6-5-7-9-21/h5-14H,15H2,1-4H3,(H,25,28)/b13-12+
InChIKeyBCHGCPKZGHNHFN-OUKQBFOZSA-N
MW403.48 g/mol
LogP4.30
Rot. Bonds6

About [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate

[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 7913311) has the molecular formula C24H25N3O3 and a molecular weight of 403.48 g/mol. Its IUPAC name is [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID7913311
Molecular FormulaC24H25N3O3
Molecular Weight403.48 g/mol
Exact Mass403.19
IUPAC Name[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cc1C
InChIInChI=1S/C24H25N3O3/c1-16-10-11-20(14-17(16)2)25-23(28)15-30-24(29)13-12-22-18(3)26-27(19(22)4)21-8-6-5-7-9-21/h5-14H,15H2,1-4H3,(H,25,28)/b13-12+
InChIKeyBCHGCPKZGHNHFN-OUKQBFOZSA-N
XLogP4.30
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.48
LogP ≤ 54.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

[2-(3-acetylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913301
[2-(methylamino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 3670782
[2-(butylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 40629704
[2-(3,4-dimethylanilino)-2-oxoethyl] 3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 4217097
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913108
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 3895169
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575048
[2-[(4-methyl-1,3-thiazol-2-yl)amino]-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 31635952
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2403871
[2-(cycloheptylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913354
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860706
[2-(2-chloro-5-nitroanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 29316284

Frequently Asked Questions

What is the IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 7913311) is [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cc1C.
What is the InChIKey of [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is BCHGCPKZGHNHFN-OUKQBFOZSA-N. The full InChI is InChI=1S/C24H25N3O3/c1-16-10-11-20(14-17(16)2)25-23(28)15-30-24(29)13-12-22-18(3)26-27(19(22)4)21-8-6-5-7-9-21/h5-14H,15H2,1-4H3,(H,25,28)/b13-12+.
What are the key properties of [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 403.48 g/mol, XLogP of 4.30, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7913311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).