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

C21H15ClF3N3O3 — CID 2494322

IUPAC[2-(2,4-difluoroanilino)-2-oxoethyl] (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)Nc1ccc(F)cc1F
InChIInChI=1S/C21H15ClF3N3O3/c1-12-16(21(22)28(27-12)15-5-2-13(23)3-6-15)7-9-20(30)31-11-19(29)26-18-8-4-14(24)10-17(18)25/h2-10H,11H2,1H3,(H,26,29)/b9-7+
InChIKeyISPQYCPRTDVMPP-VQHVLOKHSA-N
MW449.82 g/mol
LogP4.45
Rot. Bonds6

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

[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (PubChem CID 2494322) has the molecular formula C21H15ClF3N3O3 and a molecular weight of 449.82 g/mol. Its IUPAC name is [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate
PubChem CID2494322
Molecular FormulaC21H15ClF3N3O3
Molecular Weight449.82 g/mol
Exact Mass449.08
IUPAC Name[2-(2,4-difluoroanilino)-2-oxoethyl] (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)Nc1ccc(F)cc1F
InChIInChI=1S/C21H15ClF3N3O3/c1-12-16(21(22)28(27-12)15-5-2-13(23)3-6-15)7-9-20(30)31-11-19(29)26-18-8-4-14(24)10-17(18)25/h2-10H,11H2,1H3,(H,26,29)/b9-7+
InChIKeyISPQYCPRTDVMPP-VQHVLOKHSA-N
XLogP4.45
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.82
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate (CID 2494322) is [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-(2,4-difluoroanilino)-2-oxoethyl] (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)Nc1ccc(F)cc1F.
What is the InChIKey of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
The InChIKey is ISPQYCPRTDVMPP-VQHVLOKHSA-N. The full InChI is InChI=1S/C21H15ClF3N3O3/c1-12-16(21(22)28(27-12)15-5-2-13(23)3-6-15)7-9-20(30)31-11-19(29)26-18-8-4-14(24)10-17(18)25/h2-10H,11H2,1H3,(H,26,29)/b9-7+.
What are the key properties of [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate?
[2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate has a molecular weight of 449.82 g/mol, XLogP of 4.45, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2,4-difluoroanilino)-2-oxoethyl] (E)-3-[5-chloro-1-(4-fluorophenyl)-3-methylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 2494322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).