[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate

C23H22ClN3O3 — CID 46796434

IUPAC[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C23H22ClN3O3/c1-15-8-7-9-16(2)22(15)25-20(28)14-30-21(29)13-12-19-17(3)26-27(23(19)24)18-10-5-4-6-11-18/h4-13H,14H2,1-3H3,(H,25,28)/b13-12+
InChIKeyIJELTQOEHWTDJA-OUKQBFOZSA-N
MW423.90 g/mol
LogP4.65
Rot. Bonds6

About [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate

[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 46796434) has the molecular formula C23H22ClN3O3 and a molecular weight of 423.90 g/mol. Its IUPAC name is [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID46796434
Molecular FormulaC23H22ClN3O3
Molecular Weight423.90 g/mol
Exact Mass423.13
IUPAC Name[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCc1cccc(C)c1NC(=O)COC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1Cl
InChIInChI=1S/C23H22ClN3O3/c1-15-8-7-9-16(2)22(15)25-20(28)14-30-21(29)13-12-19-17(3)26-27(23(19)24)18-10-5-4-6-11-18/h4-13H,14H2,1-3H3,(H,25,28)/b13-12+
InChIKeyIJELTQOEHWTDJA-OUKQBFOZSA-N
XLogP4.65
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.90
LogP ≤ 54.65
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-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583106
[2-(2-methyl-6-propan-2-ylanilino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 3895169
[2-oxo-2-[(3-oxo-1-phenylbutan-2-yl)amino]ethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796400
(2-morpholin-4-yl-2-oxoethyl) (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583296
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860706
[2-(2-methyl-6-nitroanilino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 29344423
[2-[(2R,6R)-2,6-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583384
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583271
[2-(methylamino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 3670782
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-[3,5-dimethyl-1-[(4-methylphenyl)methyl]pyrazol-4-yl]prop-2-enoate
CID 4857375
[2-(3,4-dimethylanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913311
[2-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583298

Frequently Asked Questions

What is the IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 46796434) is [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate is Cc1cccc(C)c1NC(=O)COC(=O)/C=C/c1c(C)nn(-c2ccccc2)c1Cl.
What is the InChIKey of [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is IJELTQOEHWTDJA-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H22ClN3O3/c1-15-8-7-9-16(2)22(15)25-20(28)14-30-21(29)13-12-19-17(3)26-27(23(19)24)18-10-5-4-6-11-18/h4-13H,14H2,1-3H3,(H,25,28)/b13-12+.
What are the key properties of [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 423.90 g/mol, XLogP of 4.65, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 46796434), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).