3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide

C26H24N4O3 — CID 5125291

IUPAC3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C26H24N4O3/c1-2-32-14-8-13-28-26(31)20(17-27)15-21-18-30(22-10-4-3-5-11-22)29-25(21)24-16-19-9-6-7-12-23(19)33-24/h3-7,9-12,15-16,18H,2,8,13-14H2,1H3,(H,28,31)
InChIKeyXDMJGTHWSIIIJB-UHFFFAOYSA-N
MW440.50 g/mol
LogP4.74
Rot. Bonds9

About 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide

3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (PubChem CID 5125291) has the molecular formula C26H24N4O3 and a molecular weight of 440.50 g/mol. Its IUPAC name is 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.

Molecular Properties

Compound Name3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
PubChem CID5125291
Molecular FormulaC26H24N4O3
Molecular Weight440.50 g/mol
Exact Mass440.18
IUPAC Name3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
SMILESCCOCCCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C26H24N4O3/c1-2-32-14-8-13-28-26(31)20(17-27)15-21-18-30(22-10-4-3-5-11-22)29-25(21)24-16-19-9-6-7-12-23(19)33-24/h3-7,9-12,15-16,18H,2,8,13-14H2,1H3,(H,28,31)
InChIKeyXDMJGTHWSIIIJB-UHFFFAOYSA-N
XLogP4.74
TPSA93.08 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.50
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(4-ethoxyphenyl)prop-2-enamide
CID 4671919
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(oxolan-2-ylmethyl)prop-2-enamide
CID 3479246
2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 4669688
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 3313137
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(1,3-thiazol-2-yl)prop-2-enamide
CID 3273292
(Z)-2-cyano-3-[3-(3-ethoxyphenyl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 18806288
2-cyano-N-(3-methoxypropyl)-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 4082942
ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5337244
(E)-2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(3-methoxypropyl)prop-2-enamide
CID 2414869
(E)-3-[3-(4-butoxy-2-methylphenyl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methoxypropyl)prop-2-enamide
CID 6182348
ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 23428351
(E)-2-cyano-3-(1,3-diphenylpyrazol-4-yl)-N-(3-imidazol-1-ylpropyl)prop-2-enamide
CID 34055635

Frequently Asked Questions

What is the IUPAC name of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The IUPAC name of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide (CID 5125291) is 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide.
What is the SMILES notation for 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The canonical SMILES for 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is CCOCCCNC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
The InChIKey is XDMJGTHWSIIIJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24N4O3/c1-2-32-14-8-13-28-26(31)20(17-27)15-21-18-30(22-10-4-3-5-11-22)29-25(21)24-16-19-9-6-7-12-23(19)33-24/h3-7,9-12,15-16,18H,2,8,13-14H2,1H3,(H,28,31).
What are the key properties of 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide?
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide has a molecular weight of 440.50 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide is sourced from PubChem (CID 5125291), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).