3-[1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

C25H33FN5OPS — CID 2324515

About 3-[1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

3-[1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 2324515) has the molecular formula C25H33FN5OPS and a molecular weight of 501.61 g/mol. Its IUPAC name is 3-[1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• PubChem CID: 2324515
• Molecular Formula: C25H33FN5OPS
• Molecular Weight: 501.61 g/mol
• Exact Mass: 501.21
• IUPAC Name: 3-[1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• SMILES: Cc1nn(CCC#N)c2c1P(=S)(OC1CCC(C(C)(C)C)CC1)N(C)C(c1ccc(F)cc1)=N2
• InChI: InChI=1S/C25H33FN5OPS/c1-17-22-24(31(29-17)16-6-15-27)28-23(18-7-11-20(26)12-8-18)30(5)33(22,34)32-21-13-9-19(10-14-21)25(2,3)4/h7-8,11-12,19,21H,6,9-10,13-14,16H2,1-5H3
• InChIKey: DVLDMMDJCWYCPX-UHFFFAOYSA-N
• XLogP: 5.82
• TPSA: 66.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.61
LogP ≤ 5	5.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The IUPAC name of 3-[1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 2324515) is 3-[1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

What is the SMILES notation for 3-[1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The canonical SMILES for 3-[1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=S)(OC1CCC(C(C)(C)C)CC1)N(C)C(c1ccc(F)cc1)=N2.

What is the InChIKey of 3-[1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The InChIKey is DVLDMMDJCWYCPX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H33FN5OPS/c1-17-22-24(31(29-17)16-6-15-27)28-23(18-7-11-20(26)12-8-18)30(5)33(22,34)32-21-13-9-19(10-14-21)25(2,3)4/h7-8,11-12,19,21H,6,9-10,13-14,16H2,1-5H3.

What are the key properties of 3-[1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

3-[1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 501.61 g/mol, XLogP of 5.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1-(4-tert-butylcyclohexyl)oxy-3-(4-fluorophenyl)-2,7-dimethyl-1-sulfanylidenepyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 2324515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).