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

C21H9F8N3O — CID 59264882

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

(E)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorobenzoyl)prop-2-enenitrile (PubChem CID 59264882) has the molecular formula C21H9F8N3O and a molecular weight of 471.31 g/mol. Its IUPAC name is (E)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorobenzoyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (E)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorobenzoyl)prop-2-enenitrile
• PubChem CID: 59264882
• Molecular Formula: C21H9F8N3O
• Molecular Weight: 471.31 g/mol
• Exact Mass: 471.06
• IUPAC Name: (E)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorobenzoyl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)C(=O)c1cccc(F)c1F
• InChI: InChI=1S/C21H9F8N3O/c22-15-3-1-2-14(18(15)23)19(33)12(10-30)8-11-4-6-13(7-5-11)32-17(21(27,28)29)9-16(31-32)20(24,25)26/h1-9H/b12-8+
• InChIKey: HZBUSUOSDVDACX-XYOKQWHBSA-N
• XLogP: 5.98
• TPSA: 58.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	471.31
LogP ≤ 5	5.98
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (E)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorobenzoyl)prop-2-enenitrile (CID 59264882) is (E)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorobenzoyl)prop-2-enenitrile.

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

The canonical SMILES for (E)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorobenzoyl)prop-2-enenitrile is N#C/C(=C\c1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)C(=O)c1cccc(F)c1F.

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

The InChIKey is HZBUSUOSDVDACX-XYOKQWHBSA-N. The full InChI is InChI=1S/C21H9F8N3O/c22-15-3-1-2-14(18(15)23)19(33)12(10-30)8-11-4-6-13(7-5-11)32-17(21(27,28)29)9-16(31-32)20(24,25)26/h1-9H/b12-8+.

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

(E)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorobenzoyl)prop-2-enenitrile has a molecular weight of 471.31 g/mol, XLogP of 5.98, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorobenzoyl)prop-2-enenitrile is sourced from PubChem (CID 59264882), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).