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

C20H14F3N5O3 — CID 5196970

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

5-amino-3-[1-cyano-2-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (PubChem CID 5196970) has the molecular formula C20H14F3N5O3 and a molecular weight of 429.36 g/mol. Its IUPAC name is 5-amino-3-[1-cyano-2-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

Molecular Properties

• Compound Name: 5-amino-3-[1-cyano-2-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• PubChem CID: 5196970
• Molecular Formula: C20H14F3N5O3
• Molecular Weight: 429.36 g/mol
• Exact Mass: 429.10
• IUPAC Name: 5-amino-3-[1-cyano-2-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile
• SMILES: N#CC(=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)o1)c1nn(CCO)c(N)c1C#N
• InChI: InChI=1S/C20H14F3N5O3/c21-20(22,23)31-14-3-1-12(2-4-14)17-6-5-15(30-17)9-13(10-24)18-16(11-25)19(26)28(27-18)7-8-29/h1-6,9,29H,7-8,26H2
• InChIKey: LFHUACNQBNCWKU-UHFFFAOYSA-N
• XLogP: 3.55
• TPSA: 134.02 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 6
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	429.36
LogP ≤ 5	3.55
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

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-[4-(trifluoromethoxy)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile?

The IUPAC name of 5-amino-3-[1-cyano-2-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile (CID 5196970) is 5-amino-3-[1-cyano-2-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile.

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

The canonical SMILES for 5-amino-3-[1-cyano-2-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is N#CC(=Cc1ccc(-c2ccc(OC(F)(F)F)cc2)o1)c1nn(CCO)c(N)c1C#N.

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

The InChIKey is LFHUACNQBNCWKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H14F3N5O3/c21-20(22,23)31-14-3-1-12(2-4-14)17-6-5-15(30-17)9-13(10-24)18-16(11-25)19(26)28(27-18)7-8-29/h1-6,9,29H,7-8,26H2.

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

5-amino-3-[1-cyano-2-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile has a molecular weight of 429.36 g/mol, XLogP of 3.55, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-3-[1-cyano-2-[5-[4-(trifluoromethoxy)phenyl]furan-2-yl]ethenyl]-1-(2-hydroxyethyl)pyrazole-4-carbonitrile is sourced from PubChem (CID 5196970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).