3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile

C20H8F9N3 — CID 87541192

About 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile

3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile (PubChem CID 87541192) has the molecular formula C20H8F9N3 and a molecular weight of 461.29 g/mol. Its IUPAC name is 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile
• PubChem CID: 87541192
• Molecular Formula: C20H8F9N3
• Molecular Weight: 461.29 g/mol
• Exact Mass: 461.06
• IUPAC Name: 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile
• SMILES: N#CC(=Cc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc(F)c(F)c(F)c1
• InChI: InChI=1S/C20H8F9N3/c21-14-6-11(7-15(22)18(14)23)12(9-30)5-10-1-3-13(4-2-10)32-17(20(27,28)29)8-16(31-32)19(24,25)26/h1-8H
• InChIKey: NSOYFNSZTGAPTO-UHFFFAOYSA-N
• XLogP: 6.39
• TPSA: 41.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.29
LogP ≤ 5	6.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile?

The IUPAC name of 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile (CID 87541192) is 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile.

What is the SMILES notation for 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile?

The canonical SMILES for 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc(F)c(F)c(F)c1.

What is the InChIKey of 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile?

The InChIKey is NSOYFNSZTGAPTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H8F9N3/c21-14-6-11(7-15(22)18(14)23)12(9-30)5-10-1-3-13(4-2-10)32-17(20(27,28)29)8-16(31-32)19(24,25)26/h1-8H.

What are the key properties of 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile?

3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile has a molecular weight of 461.29 g/mol, XLogP of 6.39, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(3,4,5-trifluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 87541192), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).