3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

C26H22N4O4 — CID 4864388

IUPAC3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCOc1cccc2cc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N3CCOCC3)oc12
InChIInChI=1S/C26H22N4O4/c1-32-22-9-5-6-18-15-23(34-25(18)22)24-20(17-30(28-24)21-7-3-2-4-8-21)14-19(16-27)26(31)29-10-12-33-13-11-29/h2-9,14-15,17H,10-13H2,1H3
InChIKeyZUFNMKUVPBHOCO-UHFFFAOYSA-N
MW454.49 g/mol
LogP4.06
Rot. Bonds5

About 3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile

3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (PubChem CID 4864388) has the molecular formula C26H22N4O4 and a molecular weight of 454.49 g/mol. Its IUPAC name is 3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.

Molecular Properties

Compound Name3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
PubChem CID4864388
Molecular FormulaC26H22N4O4
Molecular Weight454.49 g/mol
Exact Mass454.16
IUPAC Name3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile
SMILESCOc1cccc2cc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N3CCOCC3)oc12
InChIInChI=1S/C26H22N4O4/c1-32-22-9-5-6-18-15-23(34-25(18)22)24-20(17-30(28-24)21-7-3-2-4-8-21)14-19(16-27)26(31)29-10-12-33-13-11-29/h2-9,14-15,17H,10-13H2,1H3
InChIKeyZUFNMKUVPBHOCO-UHFFFAOYSA-N
XLogP4.06
TPSA93.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.49
LogP ≤ 54.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 23428351
(Z)-2-cyano-N-(4-ethoxyphenyl)-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 23428355
2-(morpholine-4-carbonyl)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]prop-2-enenitrile
CID 3823160
(Z)-3-[3-(3-methoxyphenyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 18806276
(E)-3-[3-(3-morpholin-4-ylsulfonylphenyl)-1-phenylpyrazol-4-yl]-2-(piperidine-1-carbonyl)prop-2-enenitrile
CID 2013769
2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
CID 4669688
(Z)-2-cyano-3-[3-(3,4-dimethoxyphenyl)-1-phenylpyrazol-4-yl]prop-2-enamide
CID 2332925
(4Z)-4-[[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]methylidene]-2,5-diphenylpyrazol-3-one
CID 6221278
(Z)-3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-morpholin-4-ylprop-2-en-1-one
CID 2177615
2-cyano-3-[3-(2,3-dihydro-1,4-benzodioxin-6-yl)-1-phenylpyrazol-4-yl]-N-(2-methoxyphenyl)prop-2-enamide
CID 4683709
[4-[(E)-2-cyano-3-morpholin-4-yl-3-oxoprop-1-enyl]-2-methoxyphenyl] naphthalene-1-carboxylate
CID 19229009
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-methylphenyl)prop-2-enamide
CID 3313137

Frequently Asked Questions

What is the IUPAC name of 3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The IUPAC name of 3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile (CID 4864388) is 3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile.
What is the SMILES notation for 3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The canonical SMILES for 3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is COc1cccc2cc(-c3nn(-c4ccccc4)cc3C=C(C#N)C(=O)N3CCOCC3)oc12.
What is the InChIKey of 3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
The InChIKey is ZUFNMKUVPBHOCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H22N4O4/c1-32-22-9-5-6-18-15-23(34-25(18)22)24-20(17-30(28-24)21-7-3-2-4-8-21)14-19(16-27)26(31)29-10-12-33-13-11-29/h2-9,14-15,17H,10-13H2,1H3.
What are the key properties of 3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile?
3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile has a molecular weight of 454.49 g/mol, XLogP of 4.06, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(morpholine-4-carbonyl)prop-2-enenitrile is sourced from PubChem (CID 4864388), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).