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

C22H19N5O4 — CID 6083179

IUPACethyl 4-[5-[(Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)c3nn(CCO)c(N)c3C#N)o2)cc1
InChIInChI=1S/C22H19N5O4/c1-2-30-22(29)15-5-3-14(4-6-15)19-8-7-17(31-19)11-16(12-23)20-18(13-24)21(25)27(26-20)9-10-28/h3-8,11,28H,2,9-10,25H2,1H3/b16-11+
InChIKeyZCFNJMPQQRGDIA-LFIBNONCSA-N
MW417.43 g/mol
LogP2.83
Rot. Bonds7

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

ethyl 4-[5-[(Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]furan-2-yl]benzoate (PubChem CID 6083179) has the molecular formula C22H19N5O4 and a molecular weight of 417.43 g/mol. Its IUPAC name is ethyl 4-[5-[(Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]furan-2-yl]benzoate.

Molecular Properties

Compound Nameethyl 4-[5-[(Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]furan-2-yl]benzoate
PubChem CID6083179
Molecular FormulaC22H19N5O4
Molecular Weight417.43 g/mol
Exact Mass417.14
IUPAC Nameethyl 4-[5-[(Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]furan-2-yl]benzoate
SMILESCCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)c3nn(CCO)c(N)c3C#N)o2)cc1
InChIInChI=1S/C22H19N5O4/c1-2-30-22(29)15-5-3-14(4-6-15)19-8-7-17(31-19)11-16(12-23)20-18(13-24)21(25)27(26-20)9-10-28/h3-8,11,28H,2,9-10,25H2,1H3/b16-11+
InChIKeyZCFNJMPQQRGDIA-LFIBNONCSA-N
XLogP2.83
TPSA151.09 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.43
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

5-amino-3-[1-cyano-2-(5-{5-nitro-2-methoxyphenyl}-2-furyl)vinyl]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5289679
5-Amino-3-[1-cyano-2-[5-(2-methoxy-5-nitrophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2859619
Cambridge id 5556471
CID 5286602
5-Amino-3-[(1Z)-1-cyano-2-[5-(2-fluorophenyl)furan-2-YL]eth-1-EN-1-YL]-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5291683
5-amino-3-[(Z)-1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5289966
5-amino-3-[(Z)-1-cyano-2-[5-(2,4-difluorophenyl)-2-furyl]vinyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5769357
5-amino-3-[(Z)-2-[5-(4-chlorophenyl)furan-2-yl]-1-cyanoethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 2856583
5-amino-3-{(Z)-1-cyano-2-[5-(3,5-dichlorophenyl)furan-2-yl]ethenyl}-1-(2-hydroxyethyl)-1H-pyrazole-4-carbonitrile
CID 5290591
5-amino-3-[(Z)-1-cyano-2-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5292595
5-amino-3-[(Z)-1-cyano-2-(furan-2-yl)ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
CID 5341821
{4-[6-amino-5-cyano-4-(4,5-dimethyl-2-furyl)pyridin-2-yl]-3,5-dimethyl-1H-pyrazol-1-yl}acetic acid
CID 56877589
2-[2-[4-[5-Amino-4-cyano-1-(oxolan-3-yl)pyrazol-3-yl]-3-fluorophenyl]ethoxy]benzamide
CID 129248019

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[5-[(Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]furan-2-yl]benzoate?
The IUPAC name of ethyl 4-[5-[(Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]furan-2-yl]benzoate (CID 6083179) is ethyl 4-[5-[(Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]furan-2-yl]benzoate.
What is the SMILES notation for ethyl 4-[5-[(Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]furan-2-yl]benzoate?
The canonical SMILES for ethyl 4-[5-[(Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]furan-2-yl]benzoate is CCOC(=O)c1ccc(-c2ccc(/C=C(\C#N)c3nn(CCO)c(N)c3C#N)o2)cc1.
What is the InChIKey of ethyl 4-[5-[(Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]furan-2-yl]benzoate?
The InChIKey is ZCFNJMPQQRGDIA-LFIBNONCSA-N. The full InChI is InChI=1S/C22H19N5O4/c1-2-30-22(29)15-5-3-14(4-6-15)19-8-7-17(31-19)11-16(12-23)20-18(13-24)21(25)27(26-20)9-10-28/h3-8,11,28H,2,9-10,25H2,1H3/b16-11+.
What are the key properties of ethyl 4-[5-[(Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]furan-2-yl]benzoate?
ethyl 4-[5-[(Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]furan-2-yl]benzoate has a molecular weight of 417.43 g/mol, XLogP of 2.83, 7 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[5-[(Z)-2-[5-amino-4-cyano-1-(2-hydroxyethyl)pyrazol-3-yl]-2-cyanoethenyl]furan-2-yl]benzoate is sourced from PubChem (CID 6083179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).