1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile

C20H11Cl2F5N4O2S — CID 136621284

About 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile (PubChem CID 136621284) has the molecular formula C20H11Cl2F5N4O2S and a molecular weight of 537.30 g/mol. Its IUPAC name is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile.

Molecular Properties

• Compound Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile
• PubChem CID: 136621284
• Molecular Formula: C20H11Cl2F5N4O2S
• Molecular Weight: 537.30 g/mol
• Exact Mass: 535.99
• IUPAC Name: 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile
• SMILES: COc1cc(C=Nc2c(SC(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1O
• InChI: InChI=1S/C20H11Cl2F5N4O2S/c1-33-15-4-9(2-3-14(15)32)8-29-18-17(34-19(23)24)13(7-28)30-31(18)16-11(21)5-10(6-12(16)22)20(25,26)27/h2-6,8,19,32H,1H3
• InChIKey: MMXJUVTUTBSMOZ-UHFFFAOYSA-N
• XLogP: 6.85
• TPSA: 83.43 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.30
LogP ≤ 5	6.85
H-Bond Donors ≤ 5	1
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 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile?

The IUPAC name of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile (CID 136621284) is 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile.

What is the SMILES notation for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile?

The canonical SMILES for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile is COc1cc(C=Nc2c(SC(F)F)c(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)ccc1O.

What is the InChIKey of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile?

The InChIKey is MMXJUVTUTBSMOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11Cl2F5N4O2S/c1-33-15-4-9(2-3-14(15)32)8-29-18-17(34-19(23)24)13(7-28)30-31(18)16-11(21)5-10(6-12(16)22)20(25,26)27/h2-6,8,19,32H,1H3.

What are the key properties of 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile?

1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile has a molecular weight of 537.30 g/mol, XLogP of 6.85, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-4-(difluoromethylsulfanyl)-5-[(4-hydroxy-3-methoxyphenyl)methylideneamino]pyrazole-3-carbonitrile is sourced from PubChem (CID 136621284), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).