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

C20H9F8N3 — CID 89318509

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

(Z)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,5-difluorophenyl)prop-2-enenitrile (PubChem CID 89318509) has the molecular formula C20H9F8N3 and a molecular weight of 443.30 g/mol. Its IUPAC name is (Z)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,5-difluorophenyl)prop-2-enenitrile.

Molecular Properties

• Compound Name: (Z)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,5-difluorophenyl)prop-2-enenitrile
• PubChem CID: 89318509
• Molecular Formula: C20H9F8N3
• Molecular Weight: 443.30 g/mol
• Exact Mass: 443.07
• IUPAC Name: (Z)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,5-difluorophenyl)prop-2-enenitrile
• SMILES: N#C/C(=C\c1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc(F)ccc1F
• InChI: InChI=1S/C20H9F8N3/c21-13-3-6-16(22)15(8-13)12(10-29)7-11-1-4-14(5-2-11)31-18(20(26,27)28)9-17(30-31)19(23,24)25/h1-9H/b12-7+
• InChIKey: OXWLORVWMXLOMI-KPKJPENVSA-N
• XLogP: 6.25
• TPSA: 41.61 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	443.30
LogP ≤ 5	6.25
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': 'stilbene', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (Z)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,5-difluorophenyl)prop-2-enenitrile (CID 89318509) is (Z)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,5-difluorophenyl)prop-2-enenitrile.

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

The canonical SMILES for (Z)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,5-difluorophenyl)prop-2-enenitrile is N#C/C(=C\c1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)c1cc(F)ccc1F.

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

The InChIKey is OXWLORVWMXLOMI-KPKJPENVSA-N. The full InChI is InChI=1S/C20H9F8N3/c21-13-3-6-16(22)15(8-13)12(10-29)7-11-1-4-14(5-2-11)31-18(20(26,27)28)9-17(30-31)19(23,24)25/h1-9H/b12-7+.

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

(Z)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,5-difluorophenyl)prop-2-enenitrile has a molecular weight of 443.30 g/mol, XLogP of 6.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (Z)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,5-difluorophenyl)prop-2-enenitrile is sourced from PubChem (CID 89318509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).