ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate

C24H23ClF3N3O3 — CID 139656404

IUPACethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate
SMILESC=CCC1(C(=O)OCC)CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF3N3O3/c1-3-13-23(22(33)34-4-2)15-31(30-21(23)16-5-9-18(25)10-6-16)14-20(32)29-19-11-7-17(8-12-19)24(26,27)28/h3,5-12H,1,4,13-15H2,2H3,(H,29,32)
InChIKeyUCXSLSNDAMWDQM-UHFFFAOYSA-N
MW493.91 g/mol
LogP5.14
Rot. Bonds8

About ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate

ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate (PubChem CID 139656404) has the molecular formula C24H23ClF3N3O3 and a molecular weight of 493.91 g/mol. Its IUPAC name is ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate
PubChem CID139656404
Molecular FormulaC24H23ClF3N3O3
Molecular Weight493.91 g/mol
Exact Mass493.14
IUPAC Nameethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate
SMILESC=CCC1(C(=O)OCC)CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1
InChIInChI=1S/C24H23ClF3N3O3/c1-3-13-23(22(33)34-4-2)15-31(30-21(23)16-5-9-18(25)10-6-16)14-20(32)29-19-11-7-17(8-12-19)24(26,27)28/h3,5-12H,1,4,13-15H2,2H3,(H,29,32)
InChIKeyUCXSLSNDAMWDQM-UHFFFAOYSA-N
XLogP5.14
TPSA71.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.91
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-[3-chloro-4-(trifluoromethyl)phenyl]-4-(2-methylprop-2-enyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-3H-pyrazole-4-carboxylate
CID 139656453
ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-[4-(trifluoromethoxy)phenyl]-3H-pyrazole-4-carboxylate
CID 139656873
ethyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-(2-chloroprop-2-enyl)-3H-pyrazole-4-carboxylate
CID 139656308
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-4-methyl-4-propanoyl-3H-pyrazol-2-yl]acetamide
CID 139656586
2-[4-but-2-enyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazol-2-yl]-N-(4-chlorophenyl)acetamide
CID 139656528
2-[4-acetyl-5-(4-chlorophenyl)-4-methyl-3H-pyrazol-2-yl]-N-(4-chlorophenyl)acetamide
CID 139656336
ethyl 5-(4-chlorophenyl)-2-[[4-(trifluoromethoxy)phenyl]carbamoyl]-4-[4-(trifluoromethyl)phenyl]-3H-pyrazole-4-carboxylate
CID 19852238
N-(4-chlorophenyl)-2-[5-(4-chlorophenyl)-4-hexyl-4-methyl-3H-pyrazol-2-yl]acetamide
CID 139656545
methyl 2-[2-(4-chloroanilino)-2-oxoethyl]-5-(4-methoxyphenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656319
methyl 2-[2-(4-bromoanilino)-2-oxoethyl]-5-(4-chlorophenyl)-4-methyl-3H-pyrazole-4-carboxylate
CID 139656588
ethyl 4-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]piperazine-1-carboxylate
CID 8932175
2-[5-(4-chlorophenyl)-4-methyl-4-phenyl-3H-pyrazol-2-yl]-N-[3-(trifluoromethyl)phenyl]acetamide
CID 139656153

Frequently Asked Questions

What is the IUPAC name of ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate (CID 139656404) is ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate is C=CCC1(C(=O)OCC)CN(CC(=O)Nc2ccc(C(F)(F)F)cc2)N=C1c1ccc(Cl)cc1.
What is the InChIKey of ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate?
The InChIKey is UCXSLSNDAMWDQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H23ClF3N3O3/c1-3-13-23(22(33)34-4-2)15-31(30-21(23)16-5-9-18(25)10-6-16)14-20(32)29-19-11-7-17(8-12-19)24(26,27)28/h3,5-12H,1,4,13-15H2,2H3,(H,29,32).
What are the key properties of ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate?
ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate has a molecular weight of 493.91 g/mol, XLogP of 5.14, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(4-chlorophenyl)-2-[2-oxo-2-[4-(trifluoromethyl)anilino]ethyl]-4-prop-2-enyl-3H-pyrazole-4-carboxylate is sourced from PubChem (CID 139656404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).