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

C23H23N3O3S — CID 71953349

IUPAC[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(C=CC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H23N3O3S/c1-16-23(17(2)26(25-16)19-7-5-4-6-8-19)24-21(27)15-29-22(28)14-11-18-9-12-20(30-3)13-10-18/h4-14H,15H2,1-3H3,(H,24,27)
InChIKeyQONCGURIDIVPOI-UHFFFAOYSA-N
MW421.52 g/mol
LogP4.41
Rot. Bonds7

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

[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate (PubChem CID 71953349) has the molecular formula C23H23N3O3S and a molecular weight of 421.52 g/mol. Its IUPAC name is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate.

Molecular Properties

Compound Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
PubChem CID71953349
Molecular FormulaC23H23N3O3S
Molecular Weight421.52 g/mol
Exact Mass421.15
IUPAC Name[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate
SMILESCSc1ccc(C=CC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1
InChIInChI=1S/C23H23N3O3S/c1-16-23(17(2)26(25-16)19-7-5-4-6-8-19)24-21(27)15-29-22(28)14-11-18-9-12-20(30-3)13-10-18/h4-14H,15H2,1-3H3,(H,24,27)
InChIKeyQONCGURIDIVPOI-UHFFFAOYSA-N
XLogP4.41
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.52
LogP ≤ 54.41
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-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860706
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-pent-2-enoate
CID 8673432
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 6219875
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-(furan-2-yl)prop-2-enoate
CID 40577688
[2-[[3,5-dimethyl-1-(4-methylphenyl)pyrazol-4-yl]amino]-2-oxoethyl] (E)-3-(2-methylphenyl)prop-2-enoate
CID 7849371
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-quinolin-8-ylprop-2-enoate
CID 16608076
[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-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 4-formylbenzoate
CID 7669774
[2-(2,6-dimethylanilino)-2-oxoethyl] (E)-3-(5-chloro-3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 46796434
[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] 2-chlorobenzoate
CID 7775838
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-fluorophenyl)sulfanylpropanoate
CID 30068362

Frequently Asked Questions

What is the IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
The IUPAC name of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate (CID 71953349) is [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate.
What is the SMILES notation for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
The canonical SMILES for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate is CSc1ccc(C=CC(=O)OCC(=O)Nc2c(C)nn(-c3ccccc3)c2C)cc1.
What is the InChIKey of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
The InChIKey is QONCGURIDIVPOI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O3S/c1-16-23(17(2)26(25-16)19-7-5-4-6-8-19)24-21(27)15-29-22(28)14-11-18-9-12-20(30-3)13-10-18/h4-14H,15H2,1-3H3,(H,24,27).
What are the key properties of [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate?
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate has a molecular weight of 421.52 g/mol, XLogP of 4.41, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] 3-(4-methylsulfanylphenyl)prop-2-enoate is sourced from PubChem (CID 71953349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).