[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

C26H21F2N3O3S — CID 55418096

IUPAC[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C26H21F2N3O3S/c1-17(26(33)29-25-20(27)9-5-10-21(25)28)34-23(32)13-12-19-16-31(15-18-7-3-2-4-8-18)30-24(19)22-11-6-14-35-22/h2-14,16-17H,15H2,1H3,(H,29,33)/b13-12+
InChIKeyNYARYDGEXSUXEM-OUKQBFOZSA-N
MW493.54 g/mol
LogP5.52
Rot. Bonds8

About [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate

[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (PubChem CID 55418096) has the molecular formula C26H21F2N3O3S and a molecular weight of 493.54 g/mol. Its IUPAC name is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.

Molecular Properties

Compound Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
PubChem CID55418096
Molecular FormulaC26H21F2N3O3S
Molecular Weight493.54 g/mol
Exact Mass493.13
IUPAC Name[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
SMILESCC(OC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)C(=O)Nc1c(F)cccc1F
InChIInChI=1S/C26H21F2N3O3S/c1-17(26(33)29-25-20(27)9-5-10-21(25)28)34-23(32)13-12-19-16-31(15-18-7-3-2-4-8-18)30-24(19)22-11-6-14-35-22/h2-14,16-17H,15H2,1H3,(H,29,33)/b13-12+
InChIKeyNYARYDGEXSUXEM-OUKQBFOZSA-N
XLogP5.52
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.54
LogP ≤ 55.52
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

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(1-amino-1-oxopropan-2-yl) (E)-3-(1-benzyl-3-phenylpyrazol-4-yl)prop-2-enoate
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CID 26683303
ethyl 4-[(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoyl]piperazine-1-carboxylate
CID 46798575
(E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)-1-pyridin-3-ylprop-2-en-1-one
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[2-(2,6-dimethylmorpholin-4-yl)-2-oxoethyl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate
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Frequently Asked Questions

What is the IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The IUPAC name of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate (CID 55418096) is [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate.
What is the SMILES notation for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The canonical SMILES for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is CC(OC(=O)/C=C/c1cn(Cc2ccccc2)nc1-c1cccs1)C(=O)Nc1c(F)cccc1F.
What is the InChIKey of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
The InChIKey is NYARYDGEXSUXEM-OUKQBFOZSA-N. The full InChI is InChI=1S/C26H21F2N3O3S/c1-17(26(33)29-25-20(27)9-5-10-21(25)28)34-23(32)13-12-19-16-31(15-18-7-3-2-4-8-18)30-24(19)22-11-6-14-35-22/h2-14,16-17H,15H2,1H3,(H,29,33)/b13-12+.
What are the key properties of [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate?
[1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate has a molecular weight of 493.54 g/mol, XLogP of 5.52, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [1-(2,6-difluoroanilino)-1-oxopropan-2-yl] (E)-3-(1-benzyl-3-thiophen-2-ylpyrazol-4-yl)prop-2-enoate is sourced from PubChem (CID 55418096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).