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

C23H22N2O4 — CID 7913259

IUPAC[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H22N2O4/c1-16-21(17(2)25(24-16)19-7-5-4-6-8-19)13-14-23(27)29-15-22(26)18-9-11-20(28-3)12-10-18/h4-14H,15H2,1-3H3/b14-13+
InChIKeyDPLIKYVUDSOXJV-BUHFOSPRSA-N
MW390.44 g/mol
LogP3.94
Rot. Bonds7

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

[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 7913259) has the molecular formula C23H22N2O4 and a molecular weight of 390.44 g/mol. Its IUPAC name is [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID7913259
Molecular FormulaC23H22N2O4
Molecular Weight390.44 g/mol
Exact Mass390.16
IUPAC Name[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCOc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H22N2O4/c1-16-21(17(2)25(24-16)19-7-5-4-6-8-19)13-14-23(27)29-15-22(26)18-9-11-20(28-3)12-10-18/h4-14H,15H2,1-3H3/b14-13+
InChIKeyDPLIKYVUDSOXJV-BUHFOSPRSA-N
XLogP3.94
TPSA70.42 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.44
LogP ≤ 53.94
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-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7583271
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8575048
[2-oxo-2-(2,4,5-trimethylphenyl)ethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 7913108
[2-(methylamino)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 3670782
(4-oxo-4-phenylbutyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 29316187
[2-(2,5-dimethyl-1-phenylpyrrol-3-yl)-2-oxoethyl] 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 4843429
2-(4-methylphenoxy)ethyl 3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 71953038
(2-oxo-2-pyrrolidin-1-ylethyl) (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2667600
(E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-(4-methoxyphenyl)prop-2-enamide
CID 26086243
[(2R)-1-(4-methoxyanilino)-1-oxopropan-2-yl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 8881452
[2-(4-acetamidophenyl)-2-oxoethyl] (E)-3-[1-(4-fluorophenyl)-3,5-dimethylpyrazol-4-yl]prop-2-enoate
CID 55309626
3-(3,5-dimethyl-1-phenylpyrazol-4-yl)-N-[2-(4-methoxyphenyl)ethyl]prop-2-enamide
CID 78781676

Frequently Asked Questions

What is the IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 7913259) is [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is COc1ccc(C(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is DPLIKYVUDSOXJV-BUHFOSPRSA-N. The full InChI is InChI=1S/C23H22N2O4/c1-16-21(17(2)25(24-16)19-7-5-4-6-8-19)13-14-23(27)29-15-22(26)18-9-11-20(28-3)12-10-18/h4-14H,15H2,1-3H3/b14-13+.
What are the key properties of [2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
[2-(4-methoxyphenyl)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 390.44 g/mol, XLogP of 3.94, 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-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 7913259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).