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

C20H15N5O3 — CID 92885726

IUPACethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)c3[nH]nc(N)c3C#N)o2)cc1
InChIInChI=1S/C20H15N5O3/c1-2-27-20(26)13-5-3-12(4-6-13)17-8-7-15(28-17)9-14(10-21)18-16(11-22)19(23)25-24-18/h3-9H,2H2,1H3,(H3,23,24,25)/b14-9-
InChIKeyJNJVXSICXGVNLM-ZROIWOOFSA-N
MW373.37 g/mol
LogP3.36
Rot. Bonds5

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

ethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate (PubChem CID 92885726) has the molecular formula C20H15N5O3 and a molecular weight of 373.37 g/mol. Its IUPAC name is ethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate
PubChem CID92885726
Molecular FormulaC20H15N5O3
Molecular Weight373.37 g/mol
Exact Mass373.12
IUPAC Nameethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)c3[nH]nc(N)c3C#N)o2)cc1
InChIInChI=1S/C20H15N5O3/c1-2-27-20(26)13-5-3-12(4-6-13)17-8-7-15(28-17)9-14(10-21)18-16(11-22)19(23)25-24-18/h3-9H,2H2,1H3,(H3,23,24,25)/b14-9-
InChIKeyJNJVXSICXGVNLM-ZROIWOOFSA-N
XLogP3.36
TPSA141.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.37
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate (CID 92885726) is ethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(/C#N)c3[nH]nc(N)c3C#N)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
The InChIKey is JNJVXSICXGVNLM-ZROIWOOFSA-N. The full InChI is InChI=1S/C20H15N5O3/c1-2-27-20(26)13-5-3-12(4-6-13)17-8-7-15(28-17)9-14(10-21)18-16(11-22)19(23)25-24-18/h3-9H,2H2,1H3,(H3,23,24,25)/b14-9-.
What are the key properties of ethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate?
ethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate has a molecular weight of 373.37 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(E)-2-(3-amino-4-cyano-1H-pyrazol-5-yl)-2-cyanoethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 92885726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).