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'}

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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).