[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

C26H24N4O5 — CID 3297876

IUPAC[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C26H24N4O5/c1-17(2)27-26(33)28-23(31)16-34-24(32)13-12-19-15-30(20-9-4-3-5-10-20)29-25(19)22-14-18-8-6-7-11-21(18)35-22/h3-15,17H,16H2,1-2H3,(H2,27,28,31,33)
InChIKeyYZIGLALWONVQGX-UHFFFAOYSA-N
MW472.50 g/mol
LogP4.08
Rot. Bonds7

About [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 3297876) has the molecular formula C26H24N4O5 and a molecular weight of 472.50 g/mol. Its IUPAC name is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID3297876
Molecular FormulaC26H24N4O5
Molecular Weight472.50 g/mol
Exact Mass472.17
IUPAC Name[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCC(C)NC(=O)NC(=O)COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C26H24N4O5/c1-17(2)27-26(33)28-23(31)16-34-24(32)13-12-19-15-30(20-9-4-3-5-10-20)29-25(19)22-14-18-8-6-7-11-21(18)35-22/h3-15,17H,16H2,1-2H3,(H2,27,28,31,33)
InChIKeyYZIGLALWONVQGX-UHFFFAOYSA-N
XLogP4.08
TPSA115.46 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.50
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 4214613
[2-(N-methylanilino)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3896705
[2-oxo-2-(thiophen-2-ylmethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5026232
[2-oxo-2-(oxolan-2-ylmethylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 3413145
[2-[4-(difluoromethylsulfanyl)anilino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2493389
[2-[(2-chloro-3-pyridinyl)amino]-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 71953788
[2-(2,3-dihydroindol-1-yl)-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2402048
[2-(1H-indol-3-yl)-2-oxoethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5028024
(5-oxo-[1,3]thiazolo[3,2-a]pyrimidin-7-yl)methyl (Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 92967343
N-(2-acetamidoethyl)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 76857055
[2-[(1,1-dioxothiolan-3-yl)-ethylamino]-2-oxoethyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 6291320
[3-(1H-benzimidazol-2-yl)-3-cyano-2-hydroxyprop-2-enyl] (E)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 2416161

Frequently Asked Questions

What is the IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 3297876) is [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is CC(C)NC(=O)NC(=O)COC(=O)C=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is YZIGLALWONVQGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O5/c1-17(2)27-26(33)28-23(31)16-34-24(32)13-12-19-15-30(20-9-4-3-5-10-20)29-25(19)22-14-18-8-6-7-11-21(18)35-22/h3-15,17H,16H2,1-2H3,(H2,27,28,31,33).
What are the key properties of [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
[2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 472.50 g/mol, XLogP of 4.08, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-oxo-2-(propan-2-ylcarbamoylamino)ethyl] 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 3297876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).