[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C31H24ClN3O3S — CID 5198163

IUPAC[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)C(OC(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccs2)c2ccccc2)cc1Cl
InChIInChI=1S/C31H24ClN3O3S/c1-21-14-16-24(19-26(21)32)33-31(37)30(22-9-4-2-5-10-22)38-28(36)17-15-23-20-35(25-11-6-3-7-12-25)34-29(23)27-13-8-18-39-27/h2-20,30H,1H3,(H,33,37)
InChIKeyLGRBUQWQYZDSDH-UHFFFAOYSA-N
MW554.07 g/mol
LogP7.50
Rot. Bonds8

About [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 5198163) has the molecular formula C31H24ClN3O3S and a molecular weight of 554.07 g/mol. Its IUPAC name is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
PubChem CID5198163
Molecular FormulaC31H24ClN3O3S
Molecular Weight554.07 g/mol
Exact Mass553.12
IUPAC Name[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESCc1ccc(NC(=O)C(OC(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccs2)c2ccccc2)cc1Cl
InChIInChI=1S/C31H24ClN3O3S/c1-21-14-16-24(19-26(21)32)33-31(37)30(22-9-4-2-5-10-22)38-28(36)17-15-23-20-35(25-11-6-3-7-12-25)34-29(23)27-13-8-18-39-27/h2-20,30H,1H3,(H,33,37)
InChIKeyLGRBUQWQYZDSDH-UHFFFAOYSA-N
XLogP7.50
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500554.07
LogP ≤ 57.50
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

[(1R)-2-(3-methoxyanilino)-2-oxo-1-phenylethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2424632
[(2R)-1-(carbamoylamino)-1-oxopropan-2-yl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 7842015
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-(5-iodofuran-2-yl)prop-2-enoate
CID 6282314
(E)-N-(5-acetamido-2-methoxyphenyl)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 26243311
[2-(ethylamino)-2-oxoethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 2085670
(E)-N-[4-methyl-3-[(3-methylphenyl)sulfamoyl]phenyl]-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enamide
CID 75535278
[2-(4-chlorophenyl)-2-oxoethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3301849
[(1R)-2-(4-methylanilino)-2-oxo-1-phenylethyl] (E)-3-thiophen-2-ylprop-2-enoate
CID 8648465
(2-chloro-6-fluorophenyl)methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 3948692
[2-(4-methylanilino)-1,3-thiazol-4-yl]methyl 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 5137670
[2-oxo-2-(prop-2-ynylamino)ethyl] (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 9491304
pyridin-2-ylmethyl (E)-3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
CID 41479337

Frequently Asked Questions

What is the IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 5198163) is [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is Cc1ccc(NC(=O)C(OC(=O)C=Cc2cn(-c3ccccc3)nc2-c2cccs2)c2ccccc2)cc1Cl.
What is the InChIKey of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is LGRBUQWQYZDSDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24ClN3O3S/c1-21-14-16-24(19-26(21)32)33-31(37)30(22-9-4-2-5-10-22)38-28(36)17-15-23-20-35(25-11-6-3-7-12-25)34-29(23)27-13-8-18-39-27/h2-20,30H,1H3,(H,33,37).
What are the key properties of [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
[2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 554.07 g/mol, XLogP of 7.50, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-chloro-4-methylanilino)-2-oxo-1-phenylethyl] 3-(1-phenyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 5198163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).