2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine

C30H36FN4OPS — CID 4082854

About 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine

2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 4082854) has the molecular formula C30H36FN4OPS and a molecular weight of 550.68 g/mol. Its IUPAC name is 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

• Compound Name: 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
• PubChem CID: 4082854
• Molecular Formula: C30H36FN4OPS
• Molecular Weight: 550.68 g/mol
• Exact Mass: 550.23
• IUPAC Name: 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CC(C)CCC1C(C)C)N(C1CC1)C(c1ccccc1F)=N2
• InChI: InChI=1S/C30H36FN4OPS/c1-19(2)24-17-14-20(3)18-27(24)36-37(38)28-21(4)33-34(22-10-6-5-7-11-22)30(28)32-29(35(37)23-15-16-23)25-12-8-9-13-26(25)31/h5-13,19-20,23-24,27H,14-18H2,1-4H3
• InChIKey: LYNYNAJJQJOMCX-UHFFFAOYSA-N
• XLogP: 7.29
• TPSA: 42.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	550.68
LogP ≤ 5	7.29
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 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?

The IUPAC name of 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 4082854) is 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine.

What is the SMILES notation for 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?

The canonical SMILES for 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CC(C)CCC1C(C)C)N(C1CC1)C(c1ccccc1F)=N2.

What is the InChIKey of 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?

The InChIKey is LYNYNAJJQJOMCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36FN4OPS/c1-19(2)24-17-14-20(3)18-27(24)36-37(38)28-21(4)33-34(22-10-6-5-7-11-22)30(28)32-29(35(37)23-15-16-23)25-12-8-9-13-26(25)31/h5-13,19-20,23-24,27H,14-18H2,1-4H3.

What are the key properties of 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine?

2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 550.68 g/mol, XLogP of 7.29, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-3-(2-fluorophenyl)-7-methyl-1-(5-methyl-2-propan-2-ylcyclohexyl)oxy-5-phenyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 4082854), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).