[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

C21H12ClF6N3O3 — CID 6216317

IUPAC[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H12ClF6N3O3/c1-9-12(21(22)31(30-9)11-4-2-10(23)3-5-11)6-7-14(33)34-8-13(32)29-20-18(27)16(25)15(24)17(26)19(20)28/h2-7H,8H2,1H3,(H,29,32)/b7-6+
InChIKeyMKPHZOFVINZWTN-VOTSOKGWSA-N
MW503.79 g/mol
LogP4.86
Rot. Bonds6

About [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate

[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 6216317) has the molecular formula C21H12ClF6N3O3 and a molecular weight of 503.79 g/mol. Its IUPAC name is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID6216317
Molecular FormulaC21H12ClF6N3O3
Molecular Weight503.79 g/mol
Exact Mass503.05
IUPAC Name[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
SMILESCc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C21H12ClF6N3O3/c1-9-12(21(22)31(30-9)11-4-2-10(23)3-5-11)6-7-14(33)34-8-13(32)29-20-18(27)16(25)15(24)17(26)19(20)28/h2-7H,8H2,1H3,(H,29,32)/b7-6+
InChIKeyMKPHZOFVINZWTN-VOTSOKGWSA-N
XLogP4.86
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.79
LogP ≤ 54.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (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

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [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) is [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is Cc1nn(-c2ccc(F)cc2)c(Cl)c1/C=C/C(=O)OCC(=O)Nc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is MKPHZOFVINZWTN-VOTSOKGWSA-N. The full InChI is InChI=1S/C21H12ClF6N3O3/c1-9-12(21(22)31(30-9)11-4-2-10(23)3-5-11)6-7-14(33)34-8-13(32)29-20-18(27)16(25)15(24)17(26)19(20)28/h2-7H,8H2,1H3,(H,29,32)/b7-6+.
What are the key properties of [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
[2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 503.79 g/mol, XLogP of 4.86, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(2,3,4,5,6-pentafluoroanilino)ethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 6216317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).