5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

C19H13F2N5O2 — CID 3157643

IUPAC5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(-c2ccc(F)cc2F)o1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C19H13F2N5O2/c20-12-1-3-14(16(21)8-12)17-4-2-13(28-17)7-11(9-22)18-15(10-23)19(24)26(25-18)5-6-27/h1-4,7-8,27H,5-6,24H2
InChIKeyONXIFSZMIKJHIL-UHFFFAOYSA-N
MW381.34 g/mol
LogP2.93
Rot. Bonds5

About 5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile

5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 3157643) has the molecular formula C19H13F2N5O2 and a molecular weight of 381.34 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

Compound Name5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
PubChem CID3157643
Molecular FormulaC19H13F2N5O2
Molecular Weight381.34 g/mol
Exact Mass381.10
IUPAC Name5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
SMILESN#CC(=Cc1ccc(-c2ccc(F)cc2F)o1)c1nn(CCO)c(N)c1C#N
InChIInChI=1S/C19H13F2N5O2/c20-12-1-3-14(16(21)8-12)17-4-2-13(28-17)7-11(9-22)18-15(10-23)19(24)26(25-18)5-6-27/h1-4,7-8,27H,5-6,24H2
InChIKeyONXIFSZMIKJHIL-UHFFFAOYSA-N
XLogP2.93
TPSA124.79 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.34
LogP ≤ 52.93
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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-{(Z)-1-cyano-2-[5-(2-fluorophenyl)furan-2-yl]ethenyl}-1-phenyl-1H-pyrazole-4-carbonitrile
CID 5290885
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
2-[2-[4-[5-Amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2-fluorophenyl]ethoxy]-5-fluorobenzamide
CID 129247788
2-[2-[4-[5-Amino-4-cyano-1-(oxan-4-yl)pyrazol-3-yl]-2,6-difluorophenyl]ethoxy]-5-fluorobenzamide
CID 129248123
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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The IUPAC name of 5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 3157643) is 5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.
What is the SMILES notation for 5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The canonical SMILES for 5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#CC(=Cc1ccc(-c2ccc(F)cc2F)o1)c1nn(CCO)c(N)c1C#N.
What is the InChIKey of 5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
The InChIKey is ONXIFSZMIKJHIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13F2N5O2/c20-12-1-3-14(16(21)8-12)17-4-2-13(28-17)7-11(9-22)18-15(10-23)19(24)26(25-18)5-6-27/h1-4,7-8,27H,5-6,24H2.
What are the key properties of 5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?
5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 381.34 g/mol, XLogP of 2.93, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-amino-3-[1-cyano-2-[5-(2,4-difluorophenyl)furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 3157643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).