2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate

C24H19N3O4 — CID 4669688

IUPAC2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESCOCCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C24H19N3O4/c1-29-11-12-30-24(28)18(15-25)13-19-16-27(20-8-3-2-4-9-20)26-23(19)22-14-17-7-5-6-10-21(17)31-22/h2-10,13-14,16H,11-12H2,1H3
InChIKeyFFBGYVANOKLOJN-UHFFFAOYSA-N
MW413.43 g/mol
LogP4.38
Rot. Bonds7

About 2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate

2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate (PubChem CID 4669688) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is 2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate.

Molecular Properties

Compound Name2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
PubChem CID4669688
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Name2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate
SMILESCOCCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1
InChIInChI=1S/C24H19N3O4/c1-29-11-12-30-24(28)18(15-25)13-19-16-27(20-8-3-2-4-9-20)26-23(19)22-14-17-7-5-6-10-21(17)31-22/h2-10,13-14,16H,11-12H2,1H3
InChIKeyFFBGYVANOKLOJN-UHFFFAOYSA-N
XLogP4.38
TPSA90.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

ethyl (Z)-2-cyano-3-[3-(2-oxochromen-3-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 5337244
2-methoxyethyl (E)-2-cyano-3-[3-(4-methylphenyl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 7948248
ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
CID 23428351
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyano-N-(3-ethoxypropyl)prop-2-enamide
CID 5125291
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-(1,3-thiazol-2-yl)prop-2-enamide
CID 3273292
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-(oxolan-2-ylmethyl)prop-2-enamide
CID 3479246
acetic acid;3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-(4-oxo-3H-quinazolin-2-yl)prop-2-enenitrile
CID 171154282
3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-1-(3-methoxyphenyl)prop-2-en-1-one
CID 3936192
4-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-oxo-3-quinolin-2-ylbut-3-enoic acid
CID 4014069
ethyl 2-cyano-3-(3-methyl-1-phenylpyrazol-4-yl)prop-2-enoate
CID 2815116

Frequently Asked Questions

What is the IUPAC name of 2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The IUPAC name of 2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate (CID 4669688) is 2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate.
What is the SMILES notation for 2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The canonical SMILES for 2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate is COCCOC(=O)C(C#N)=Cc1cn(-c2ccccc2)nc1-c1cc2ccccc2o1.
What is the InChIKey of 2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
The InChIKey is FFBGYVANOKLOJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19N3O4/c1-29-11-12-30-24(28)18(15-25)13-19-16-27(20-8-3-2-4-9-20)26-23(19)22-14-17-7-5-6-10-21(17)31-22/h2-10,13-14,16H,11-12H2,1H3.
What are the key properties of 2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate?
2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate has a molecular weight of 413.43 g/mol, XLogP of 4.38, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxyethyl 3-[3-(1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]-2-cyanoprop-2-enoate is sourced from PubChem (CID 4669688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).