(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide

C28H23N3O4S — CID 60553676

IUPAC(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
InChIInChI=1S/C28H23N3O4S/c1-36(33,34)24-14-11-20(12-15-24)18-29-27(32)16-13-22-19-31(23-8-3-2-4-9-23)30-28(22)26-17-21-7-5-6-10-25(21)35-26/h2-17,19H,18H2,1H3,(H,29,32)/b16-13+
InChIKeyYRMDVAVWNCZDNO-DTQAZKPQSA-N
MW497.58 g/mol
LogP5.02
Rot. Bonds7

About (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide

(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide (PubChem CID 60553676) has the molecular formula C28H23N3O4S and a molecular weight of 497.58 g/mol. Its IUPAC name is (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide.

Molecular Properties

Compound Name(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
PubChem CID60553676
Molecular FormulaC28H23N3O4S
Molecular Weight497.58 g/mol
Exact Mass497.14
IUPAC Name(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide
SMILESCS(=O)(=O)c1ccc(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1
InChIInChI=1S/C28H23N3O4S/c1-36(33,34)24-14-11-20(12-15-24)18-29-27(32)16-13-22-19-31(23-8-3-2-4-9-23)30-28(22)26-17-21-7-5-6-10-25(21)35-26/h2-17,19H,18H2,1H3,(H,29,32)/b16-13+
InChIKeyYRMDVAVWNCZDNO-DTQAZKPQSA-N
XLogP5.02
TPSA94.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500497.58
LogP ≤ 55.02
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

4-[[[(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoyl]amino]methyl]-N,N-dimethylbenzamide
CID 46535578
N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 76857055
N-benzyl-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1288654
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-bromophenyl)prop-2-en-1-one
CID 3946622
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 3936192
N-[[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methyl]-1-(4-methylsulfonylphenyl)ethanamine
CID 112800105
(Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 2177615
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(4-methylpiperazin-4-ium-1-yl)prop-2-en-1-one
CID 2371386
N-benzyl-3-[3-(4-methoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 1340100
[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4214613
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-(4,6-dimethyl-1,3-benzothiazol-2-yl)prop-2-enamide
CID 2347680
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5026232

Frequently Asked Questions

What is the IUPAC name of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide?
The IUPAC name of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide (CID 60553676) is (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide.
What is the SMILES notation for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide?
The canonical SMILES for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide is CS(=O)(=O)c1ccc(CNC(=O)/C=C/c2cn(-c3ccccc3)nc2-c2cc3ccccc3o2)cc1.
What is the InChIKey of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide?
The InChIKey is YRMDVAVWNCZDNO-DTQAZKPQSA-N. The full InChI is InChI=1S/C28H23N3O4S/c1-36(33,34)24-14-11-20(12-15-24)18-29-27(32)16-13-22-19-31(23-8-3-2-4-9-23)30-28(22)26-17-21-7-5-6-10-25(21)35-26/h2-17,19H,18H2,1H3,(H,29,32)/b16-13+.
What are the key properties of (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide?
(E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide has a molecular weight of 497.58 g/mol, XLogP of 5.02, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-N-[(4-methylsulfonylphenyl)methyl]prop-2-enamide is sourced from PubChem (CID 60553676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).