[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

C22H18ClF2N3O3 — CID 2568545

IUPAC[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1F
InChIInChI=1S/C22H18ClF2N3O3/c1-13-3-6-16(11-19(13)25)26-20(29)12-31-21(30)10-9-18-14(2)27-28(22(18)23)17-7-4-15(24)5-8-17/h3-11H,12H2,1-2H3,(H,26,29)/b10-9+
InChIKeyMDTSOGVVNMTROX-MDZDMXLPSA-N
MW445.85 g/mol
LogP4.62
Rot. Bonds6

About [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 2568545) has the molecular formula C22H18ClF2N3O3 and a molecular weight of 445.85 g/mol. Its IUPAC name is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID2568545
Molecular FormulaC22H18ClF2N3O3
Molecular Weight445.85 g/mol
Exact Mass445.10
IUPAC Name[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1F
InChIInChI=1S/C22H18ClF2N3O3/c1-13-3-6-16(11-19(13)25)26-20(29)12-31-21(30)10-9-18-14(2)27-28(22(18)23)17-7-4-15(24)5-8-17/h3-11H,12H2,1-2H3,(H,26,29)/b10-9+
InChIKeyMDTSOGVVNMTROX-MDZDMXLPSA-N
XLogP4.62
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.85
LogP ≤ 54.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

[2-(2-Fluoroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4783799
[2-(methylamino)-2-oxoethyl] (E)-3-(3,5-dimethyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2106191
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] (E)-3-[5-chloro-1-[(2,6-dichlorophenyl)methyl]-3-methylpyrazol-4-yl]prop-2-enoate
CID 2483429
[2-(3-methylbutan-2-ylamino)-2-oxoethyl] (E)-3-(1-benzyl-5-chloro-3-methylpyrazol-4-yl)prop-2-enoate
CID 5851070
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
CID 6216317
[2-Oxo-2-(2-phenylethylamino)ethyl] 5-chloro-3-methyl-1-phenylpyrazole-4-carboxylate
CID 8576370
2-[[4-(Aminocarbonyl)phenyl]amino]-2-oxoethyl (2E)-3-(3,5-dimethyl-1-phenyl-1H-pyrazol-4-yl)-2-propenoate
CID 2568669
[2-(2-Chloroanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4803102
2-((2,4-Difluorophenyl)amino)-2-oxoethyl (E)-3-(5-chloro-1-(4-fluorophenyl)-3-methyl-1H-pyrazol-4-yl)acrylate
CID 2494322
[2-[(3,5-dimethyl-1-phenylpyrazol-4-yl)amino]-2-oxoethyl] (E)-3-phenylprop-2-enoate
CID 7860706
[2-(4-Methylanilino)-2-oxoethyl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4855942
[1-[2-Chloro-5-(trifluoromethyl)anilino]-1-oxopropan-2-yl] 3,5-dimethyl-1-phenylpyrazole-4-carboxylate
CID 4843425

Frequently Asked Questions

What is the IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 2568545) is [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is Cc1ccc(NC(=O)COC(=O)/C=C/c2c(C)nn(-c3ccc(F)cc3)c2Cl)cc1F.
What is the InChIKey of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is MDTSOGVVNMTROX-MDZDMXLPSA-N. The full InChI is InChI=1S/C22H18ClF2N3O3/c1-13-3-6-16(11-19(13)25)26-20(29)12-31-21(30)10-9-18-14(2)27-28(22(18)23)17-7-4-15(24)5-8-17/h3-11H,12H2,1-2H3,(H,26,29)/b10-9+.
What are the key properties of [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
[2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 445.85 g/mol, XLogP of 4.62, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(3-fluoro-4-methylanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2568545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).