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

C22H19ClN2O4 — CID 7583271

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C22H19ClN2O4/c1-15-19(22(23)25(24-15)17-6-4-3-5-7-17)12-13-21(27)29-14-20(26)16-8-10-18(28-2)11-9-16/h3-13H,14H2,1-2H3/b13-12+
InChIKeyJHBZJDOAXIZVAI-OUKQBFOZSA-N
MW410.86 g/mol
LogP4.28
Rot. Bonds7

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

[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 7583271) has the molecular formula C22H19ClN2O4 and a molecular weight of 410.86 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID7583271
Molecular FormulaC22H19ClN2O4
Molecular Weight410.86 g/mol
Exact Mass410.10
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1
InChIInChI=1S/C22H19ClN2O4/c1-15-19(22(23)25(24-15)17-6-4-3-5-7-17)12-13-21(27)29-14-20(26)16-8-10-18(28-2)11-9-16/h3-13H,14H2,1-2H3/b13-12+
InChIKeyJHBZJDOAXIZVAI-OUKQBFOZSA-N
XLogP4.28
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.86
LogP ≤ 54.28
H-Bond Donors ≤ 50
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-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913259
[2-oxo-2-(propan-2-ylamino)ethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583106
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796434
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575048
(2-morpholin-4-yl-2-oxoethyl) (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583296
[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-[(3R,5S)-3,5-dimethylpiperidin-1-yl]-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583298
[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
(5-methyl-1,2-oxazol-3-yl)methyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8954724
propan-2-yl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 35538457
2-pyridin-3-yloxyethyl (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 166209968
(E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)-1-phenylprop-2-en-1-one
CID 6048412

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 7583271) is [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate is COc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2Cl)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is JHBZJDOAXIZVAI-OUKQBFOZSA-N. The full InChI is InChI=1S/C22H19ClN2O4/c1-15-19(22(23)25(24-15)17-6-4-3-5-7-17)12-13-21(27)29-14-20(26)16-8-10-18(28-2)11-9-16/h3-13H,14H2,1-2H3/b13-12+.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate?
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 410.86 g/mol, XLogP of 4.28, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7583271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).