bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium

C22H8Cl4F6N8O3P+ — CID 175018003

About bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium

bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium (PubChem CID 175018003) has the molecular formula C22H8Cl4F6N8O3P+ and a molecular weight of 719.13 g/mol. Its IUPAC name is bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium.

Molecular Properties

• Compound Name: bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium
• PubChem CID: 175018003
• Molecular Formula: C22H8Cl4F6N8O3P+
• Molecular Weight: 719.13 g/mol
• Exact Mass: 716.91
• IUPAC Name: bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium
• SMILES: N#Cc1cc(NO[P+](=O)ONc2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1
• InChI: InChI=1S/C22H8Cl4F6N8O3P/c23-13-1-9(21(27,28)29)2-14(24)19(13)39-17(5-11(7-33)35-39)37-42-44(41)43-38-18-6-12(8-34)36-40(18)20-15(25)3-10(4-16(20)26)22(30,31)32/h1-6,37-38H/q+1
• InChIKey: DPAYCZBAXJWUCM-UHFFFAOYSA-N
• XLogP: 8.50
• TPSA: 142.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	719.13
LogP ≤ 5	8.50
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium?

The IUPAC name of bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium (CID 175018003) is bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium.

What is the SMILES notation for bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium?

The canonical SMILES for bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium is N#Cc1cc(NO[P+](=O)ONc2cc(C#N)nn2-c2c(Cl)cc(C(F)(F)F)cc2Cl)n(-c2c(Cl)cc(C(F)(F)F)cc2Cl)n1.

What is the InChIKey of bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium?

The InChIKey is DPAYCZBAXJWUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H8Cl4F6N8O3P/c23-13-1-9(21(27,28)29)2-14(24)19(13)39-17(5-11(7-33)35-39)37-42-44(41)43-38-18-6-12(8-34)36-40(18)20-15(25)3-10(4-16(20)26)22(30,31)32/h1-6,37-38H/q+1.

What are the key properties of bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium?

bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium has a molecular weight of 719.13 g/mol, XLogP of 8.50, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for bis[[[3-cyano-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]pyrazol-5-yl]amino]oxy]-oxophosphanium is sourced from PubChem (CID 175018003), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).