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

C20H14F3N5O2 — CID 2872261

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

5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 2872261) has the molecular formula C20H14F3N5O2 and a molecular weight of 413.36 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• PubChem CID: 2872261
• Molecular Formula: C20H14F3N5O2
• Molecular Weight: 413.36 g/mol
• Exact Mass: 413.11
• IUPAC Name: 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• SMILES: N#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)c1nn(CCO)c(N)c1C#N
• InChI: InChI=1S/C20H14F3N5O2/c21-20(22,23)14-3-1-2-12(8-14)17-5-4-15(30-17)9-13(10-24)18-16(11-25)19(26)28(27-18)6-7-29/h1-5,8-9,29H,6-7,26H2
• InChIKey: LDJKFJKTLMERMN-UHFFFAOYSA-N
• XLogP: 3.67
• TPSA: 124.79 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	413.36
LogP ≤ 5	3.67
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 2872261) is 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

What is the SMILES notation for 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The canonical SMILES for 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#CC(=Cc1ccc(-c2cccc(C(F)(F)F)c2)o1)c1nn(CCO)c(N)c1C#N.

What is the InChIKey of 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The InChIKey is LDJKFJKTLMERMN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O2/c21-20(22,23)14-3-1-2-12(8-14)17-5-4-15(30-17)9-13(10-24)18-16(11-25)19(26)28(27-18)6-7-29/h1-5,8-9,29H,6-7,26H2.

What are the key properties of 5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

5-amino-3-[1-cyano-2-[5-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 413.36 g/mol, XLogP of 3.67, 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-[3-(trifluoromethyl)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 2872261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).