5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile

C23H8Cl4F6N4O3S — CID 172645902

About 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile

5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (PubChem CID 172645902) has the molecular formula C23H8Cl4F6N4O3S and a molecular weight of 676.21 g/mol. Its IUPAC name is 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
• PubChem CID: 172645902
• Molecular Formula: C23H8Cl4F6N4O3S
• Molecular Weight: 676.21 g/mol
• Exact Mass: 673.90
• IUPAC Name: 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile
• SMILES: N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N=Cc2ccc(-c3cccc(Cl)c3Cl)o2)c1S(=O)(=O)C(F)(F)F
• InChI: InChI=1S/C23H8Cl4F6N4O3S/c24-13-3-1-2-12(18(13)27)17-5-4-11(40-17)9-35-21-20(41(38,39)23(31,32)33)16(8-34)36-37(21)19-14(25)6-10(7-15(19)26)22(28,29)30/h1-7,9H
• InChIKey: UUUFYVOSYDNUEG-UHFFFAOYSA-N
• XLogP: 8.68
• TPSA: 101.25 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	676.21
LogP ≤ 5	8.68
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?

The IUPAC name of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile (CID 172645902) is 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile.

What is the SMILES notation for 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?

The canonical SMILES for 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is N#Cc1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(N=Cc2ccc(-c3cccc(Cl)c3Cl)o2)c1S(=O)(=O)C(F)(F)F.

What is the InChIKey of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?

The InChIKey is UUUFYVOSYDNUEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H8Cl4F6N4O3S/c24-13-3-1-2-12(18(13)27)17-5-4-11(40-17)9-35-21-20(41(38,39)23(31,32)33)16(8-34)36-37(21)19-14(25)6-10(7-15(19)26)22(28,29)30/h1-7,9H.

What are the key properties of 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile?

5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile has a molecular weight of 676.21 g/mol, XLogP of 8.68, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[5-(2,3-dichlorophenyl)furan-2-yl]methylideneamino]-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(trifluoromethylsulfonyl)pyrazole-3-carbonitrile is sourced from PubChem (CID 172645902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).