4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol

C20H12Cl2F6N4O2S — CID 23596964

About 4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol

4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol (PubChem CID 23596964) has the molecular formula C20H12Cl2F6N4O2S and a molecular weight of 557.30 g/mol. Its IUPAC name is 4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol.

Molecular Properties

• Compound Name: 4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol
• PubChem CID: 23596964
• Molecular Formula: C20H12Cl2F6N4O2S
• Molecular Weight: 557.30 g/mol
• Exact Mass: 556.00
• IUPAC Name: 4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol
• SMILES: [C-]#[N+]c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCc2ccc(O)c(OC)c2)c1SC(F)(F)F
• InChI: InChI=1S/C20H12Cl2F6N4O2S/c1-29-17-16(35-20(26,27)28)18(30-8-9-3-4-13(33)14(5-9)34-2)32(31-17)15-11(21)6-10(7-12(15)22)19(23,24)25/h3-7,30,33H,8H2,2H3
• InChIKey: GYQYWOXBYQXKSZ-UHFFFAOYSA-N
• XLogP: 7.69
• TPSA: 63.67 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	557.30
LogP ≤ 5	7.69
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol?

The IUPAC name of 4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol (CID 23596964) is 4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol.

What is the SMILES notation for 4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol?

The canonical SMILES for 4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol is [C-]#[N+]c1nn(-c2c(Cl)cc(C(F)(F)F)cc2Cl)c(NCc2ccc(O)c(OC)c2)c1SC(F)(F)F.

What is the InChIKey of 4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol?

The InChIKey is GYQYWOXBYQXKSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12Cl2F6N4O2S/c1-29-17-16(35-20(26,27)28)18(30-8-9-3-4-13(33)14(5-9)34-2)32(31-17)15-11(21)6-10(7-12(15)22)19(23,24)25/h3-7,30,33H,8H2,2H3.

What are the key properties of 4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol?

4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol has a molecular weight of 557.30 g/mol, XLogP of 7.69, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[[1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-isocyano-4-(trifluoromethylsulfanyl)pyrazol-5-yl]amino]methyl]-2-methoxyphenol is sourced from PubChem (CID 23596964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).