4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile

C21H23ClF5N3O — CID 153296255

About 4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile

4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile (PubChem CID 153296255) has the molecular formula C21H23ClF5N3O and a molecular weight of 463.88 g/mol. Its IUPAC name is 4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile.

Molecular Properties

• Compound Name: 4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile
• PubChem CID: 153296255
• Molecular Formula: C21H23ClF5N3O
• Molecular Weight: 463.88 g/mol
• Exact Mass: 463.14
• IUPAC Name: 4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile
• SMILES: CCc1nn(CCCC#N)c(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC(F)F)c1Cl
• InChI: InChI=1S/C21H23ClF5N3O/c1-4-15-17(22)18(30(29-15)10-6-5-9-28)14-8-7-13(11-16(14)31-19(23)24)12-20(2,3)21(25,26)27/h7-8,11,19H,4-6,10,12H2,1-3H3
• InChIKey: QJIZTGFPAAKIIQ-UHFFFAOYSA-N
• XLogP: 6.80
• TPSA: 50.84 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	463.88
LogP ≤ 5	6.80
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile?

The IUPAC name of 4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile (CID 153296255) is 4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile.

What is the SMILES notation for 4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile?

The canonical SMILES for 4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile is CCc1nn(CCCC#N)c(-c2ccc(CC(C)(C)C(F)(F)F)cc2OC(F)F)c1Cl.

What is the InChIKey of 4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile?

The InChIKey is QJIZTGFPAAKIIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClF5N3O/c1-4-15-17(22)18(30(29-15)10-6-5-9-28)14-8-7-13(11-16(14)31-19(23)24)12-20(2,3)21(25,26)27/h7-8,11,19H,4-6,10,12H2,1-3H3.

What are the key properties of 4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile?

4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile has a molecular weight of 463.88 g/mol, XLogP of 6.80, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4-chloro-5-[2-(difluoromethoxy)-4-(3,3,3-trifluoro-2,2-dimethylpropyl)phenyl]-3-ethylpyrazol-1-yl]butanenitrile is sourced from PubChem (CID 153296255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).