ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate

C26H19N5O3 — CID 2974830

IUPACethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C=C(C#N)c3c(C#N)c(N)nn3-c3ccccc3)o2)c1
InChIInChI=1S/C26H19N5O3/c1-2-33-26(32)18-8-6-7-17(13-18)23-12-11-21(34-23)14-19(15-27)24-22(16-28)25(29)30-31(24)20-9-4-3-5-10-20/h3-14H,2H2,1H3,(H2,29,30)
InChIKeyVMVATMIGMSJVBH-UHFFFAOYSA-N
MW449.47 g/mol
LogP4.83
Rot. Bonds6

About ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate

ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate (PubChem CID 2974830) has the molecular formula C26H19N5O3 and a molecular weight of 449.47 g/mol. Its IUPAC name is ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate
PubChem CID2974830
Molecular FormulaC26H19N5O3
Molecular Weight449.47 g/mol
Exact Mass449.15
IUPAC Nameethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1cccc(-c2ccc(C=C(C#N)c3c(C#N)c(N)nn3-c3ccccc3)o2)c1
InChIInChI=1S/C26H19N5O3/c1-2-33-26(32)18-8-6-7-17(13-18)23-12-11-21(34-23)14-19(15-27)24-22(16-28)25(29)30-31(24)20-9-4-3-5-10-20/h3-14H,2H2,1H3,(H2,29,30)
InChIKeyVMVATMIGMSJVBH-UHFFFAOYSA-N
XLogP4.83
TPSA130.86 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.47
LogP ≤ 54.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

ethyl 4-[5-[(E)-2-cyano-2-phenylethenyl]furan-2-yl]benzoate
CID 126365236
ethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 92885726
methyl 3-[5-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]furan-2-yl]benzoate
CID 765167
4-[5-[(Z)-2-(5-amino-4-cyano-1-phenylpyrazol-3-yl)-2-cyanoethenyl]furan-2-yl]benzoic acid
CID 6196568
ethyl 3-[5-[(E)-3-oxo-3-phenylprop-1-enyl]furan-2-yl]benzoate
CID 50887305
5-amino-3-[(E)-2-[5-(3-chloro-4-methylphenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 92911871
butyl 3-[5-[(Z)-2-(1,3-benzothiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 50885648
prop-2-ynyl 3-[5-[(Z)-2-(1H-benzimidazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 50886930
ethyl 3-[5-[(E)-(5-cyano-1-ethyl-4-methyl-2,6-dioxo-3-pyridinylidene)methyl]furan-2-yl]benzoate
CID 50886842
ethyl 4-[5-[(E)-2-(5-benzamido-4-phenyl-1,3-thiazol-2-yl)-2-cyanoethenyl]furan-2-yl]benzoate
CID 6128655
ethyl 3-[5-[[3-cyano-4,5-bis(4-methylphenyl)furan-2-yl]iminomethyl]furan-2-yl]benzoate
CID 126359194
5-amino-3-[2-[5-(4-bromophenyl)furan-2-yl]-1-cyanoethenyl]-1-phenylpyrazole-4-carbonitrile
CID 3100079

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate (CID 2974830) is ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate is CCOC(=O)c1cccc(-c2ccc(C=C(C#N)c3c(C#N)c(N)nn3-c3ccccc3)o2)c1.
What is the InChIKey of ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
The InChIKey is VMVATMIGMSJVBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N5O3/c1-2-33-26(32)18-8-6-7-17(13-18)23-12-11-21(34-23)14-19(15-27)24-22(16-28)25(29)30-31(24)20-9-4-3-5-10-20/h3-14H,2H2,1H3,(H2,29,30).
What are the key properties of ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate has a molecular weight of 449.47 g/mol, XLogP of 4.83, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[5-[2-(3-amino-4-cyano-1-phenylpyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 2974830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).