ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

C24H19N3O4 — CID 23428351

IUPACethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cc2cccc(OC)c2o1
InChIInChI=1S/C24H19N3O4/c1-3-30-24(28)17(14-25)12-18-15-27(19-9-5-4-6-10-19)26-22(18)21-13-16-8-7-11-20(29-2)23(16)31-21/h4-13,15H,3H2,1-2H3/b17-12-
InChIKeyUMMXLVAVECEGMF-ATVHPVEESA-N
MW413.43 g/mol
LogP4.76
Rot. Bonds6

About ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate

ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (PubChem CID 23428351) has the molecular formula C24H19N3O4 and a molecular weight of 413.43 g/mol. Its IUPAC name is ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
PubChem CID23428351
Molecular FormulaC24H19N3O4
Molecular Weight413.43 g/mol
Exact Mass413.14
IUPAC Nameethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate
SMILESCCOC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cc2cccc(OC)c2o1
InChIInChI=1S/C24H19N3O4/c1-3-30-24(28)17(14-25)12-18-15-27(19-9-5-4-6-10-19)26-22(18)21-13-16-8-7-11-20(29-2)23(16)31-21/h4-13,15H,3H2,1-2H3/b17-12-
InChIKeyUMMXLVAVECEGMF-ATVHPVEESA-N
XLogP4.76
TPSA90.28 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.43
LogP ≤ 54.76
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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Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The IUPAC name of ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate (CID 23428351) is ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is CCOC(=O)/C(C#N)=C\c1cn(-c2ccccc2)nc1-c1cc2cccc(OC)c2o1.
What is the InChIKey of ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
The InChIKey is UMMXLVAVECEGMF-ATVHPVEESA-N. The full InChI is InChI=1S/C24H19N3O4/c1-3-30-24(28)17(14-25)12-18-15-27(19-9-5-4-6-10-19)26-22(18)21-13-16-8-7-11-20(29-2)23(16)31-21/h4-13,15H,3H2,1-2H3/b17-12-.
What are the key properties of ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate?
ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate has a molecular weight of 413.43 g/mol, XLogP of 4.76, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-cyano-3-[3-(7-methoxy-1-benzofuran-2-yl)-1-phenylpyrazol-4-yl]prop-2-enoate is sourced from PubChem (CID 23428351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).