3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine

C27H32FN4OPS — CID 4565181

About 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine

3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 4565181) has the molecular formula C27H32FN4OPS and a molecular weight of 510.62 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine
• PubChem CID: 4565181
• Molecular Formula: C27H32FN4OPS
• Molecular Weight: 510.62 g/mol
• Exact Mass: 510.20
• IUPAC Name: 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CC(C)CC(C)(C)C1)N(C)C(c1ccc(F)cc1)=N2
• InChI: InChI=1S/C27H32FN4OPS/c1-18-15-23(17-27(3,4)16-18)33-34(35)24-19(2)30-32(22-9-7-6-8-10-22)26(24)29-25(31(34)5)20-11-13-21(28)14-12-20/h6-14,18,23H,15-17H2,1-5H3
• InChIKey: OEYRQVMJVMKOQN-UHFFFAOYSA-N
• XLogP: 6.51
• TPSA: 42.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	510.62
LogP ≤ 5	6.51
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine?

The IUPAC name of 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 4565181) is 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine.

What is the SMILES notation for 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine?

The canonical SMILES for 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CC(C)CC(C)(C)C1)N(C)C(c1ccc(F)cc1)=N2.

What is the InChIKey of 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine?

The InChIKey is OEYRQVMJVMKOQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32FN4OPS/c1-18-15-23(17-27(3,4)16-18)33-34(35)24-19(2)30-32(22-9-7-6-8-10-22)26(24)29-25(31(34)5)20-11-13-21(28)14-12-20/h6-14,18,23H,15-17H2,1-5H3.

What are the key properties of 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine?

3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 510.62 g/mol, XLogP of 6.51, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-2,7-dimethyl-5-phenyl-1-sulfanylidene-1-(3,3,5-trimethylcyclohexyl)oxypyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 4565181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).