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

C23H23N3O4 — CID 6219814

IUPAC[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCOc1cccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C23H23N3O4/c1-16-21(17(2)26(25-16)19-9-5-4-6-10-19)12-13-23(28)30-15-22(27)24-18-8-7-11-20(14-18)29-3/h4-14H,15H2,1-3H3,(H,24,27)/b13-12+
InChIKeyFSQVBLZNWAARMI-OUKQBFOZSA-N
MW405.45 g/mol
LogP3.69
Rot. Bonds7

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

[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (PubChem CID 6219814) has the molecular formula C23H23N3O4 and a molecular weight of 405.45 g/mol. Its IUPAC name is [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
PubChem CID6219814
Molecular FormulaC23H23N3O4
Molecular Weight405.45 g/mol
Exact Mass405.17
IUPAC Name[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
SMILESCOc1cccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c1
InChIInChI=1S/C23H23N3O4/c1-16-21(17(2)26(25-16)19-9-5-4-6-10-19)12-13-23(28)30-15-22(27)24-18-8-7-11-20(14-18)29-3/h4-14H,15H2,1-3H3,(H,24,27)/b13-12+
InChIKeyFSQVBLZNWAARMI-OUKQBFOZSA-N
XLogP3.69
TPSA82.45 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.45
LogP ≤ 53.69
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-(3,5-dimethoxyanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 2499497
[2-(3-Methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667677
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(2-methoxyphenyl)prop-2-enoate
CID 6213468
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methoxyphenyl)propanoate
CID 8309108
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylphenoxy)propanoate
CID 9139544
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(2-methylphenoxy)propanoate
CID 24686288
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 2-phenoxybutanoate
CID 42898660
[2-(1,3-Benzodioxol-5-ylamino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2531984
[2-(2-Methoxyanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 2667714
[2-(3,4-Dimethoxyanilino)-2-oxoethyl] 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 4803157
[2-(2-Methoxy-5-methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4803205
[2-[(3,5-Dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-phenoxybutanoate
CID 7186232

Frequently Asked Questions

What is the IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate (CID 6219814) is [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is COc1cccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccccc3)c2C)c1.
What is the InChIKey of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
The InChIKey is FSQVBLZNWAARMI-OUKQBFOZSA-N. The full InChI is InChI=1S/C23H23N3O4/c1-16-21(17(2)26(25-16)19-9-5-4-6-10-19)12-13-23(28)30-15-22(27)24-18-8-7-11-20(14-18)29-3/h4-14H,15H2,1-3H3,(H,24,27)/b13-12+.
What are the key properties of [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate?
[2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate has a molecular weight of 405.45 g/mol, XLogP of 3.69, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-methoxyanilino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 6219814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).