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

C21H9F8N3O — CID 59264882

IUPAC(E)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)C(=O)c1cccc(F)c1F
InChIInChI=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+
InChIKeyHZBUSUOSDVDACX-XYOKQWHBSA-N
MW471.31 g/mol
LogP5.98
Rot. Bonds4

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 CID59264882
Molecular FormulaC21H9F8N3O
Molecular Weight471.31 g/mol
Exact Mass471.06
IUPAC Name(E)-3-[4-[3,5-bis(trifluoromethyl)pyrazol-1-yl]phenyl]-2-(2,3-difluorobenzoyl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc(-n2nc(C(F)(F)F)cc2C(F)(F)F)cc1)C(=O)c1cccc(F)c1F
InChIInChI=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+
InChIKeyHZBUSUOSDVDACX-XYOKQWHBSA-N
XLogP5.98
TPSA58.68 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500471.31
LogP ≤ 55.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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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).