3-[3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

C25H31FN5OPS — CID 4071250

About 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile

3-[3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (PubChem CID 4071250) has the molecular formula C25H31FN5OPS and a molecular weight of 499.60 g/mol. Its IUPAC name is 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• PubChem CID: 4071250
• Molecular Formula: C25H31FN5OPS
• Molecular Weight: 499.60 g/mol
• Exact Mass: 499.20
• IUPAC Name: 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile
• SMILES: Cc1nn(CCC#N)c2c1P(=S)(OC1CC3CCC1(C)C3(C)C)N(C)C(c1ccccc1F)=N2
• InChI: InChI=1S/C25H31FN5OPS/c1-16-21-23(31(29-16)14-8-13-27)28-22(18-9-6-7-10-19(18)26)30(5)33(21,34)32-20-15-17-11-12-25(20,4)24(17,2)3/h6-7,9-10,17,20H,8,11-12,14-15H2,1-5H3
• InChIKey: WRWYRXUGERHQSP-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 66.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	499.60
LogP ≤ 5	5.43
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-[3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The IUPAC name of 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile (CID 4071250) is 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile.

What is the SMILES notation for 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The canonical SMILES for 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=S)(OC1CC3CCC1(C)C3(C)C)N(C)C(c1ccccc1F)=N2.

What is the InChIKey of 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

The InChIKey is WRWYRXUGERHQSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN5OPS/c1-16-21-23(31(29-16)14-8-13-27)28-22(18-9-6-7-10-19(18)26)30(5)33(21,34)32-20-15-17-11-12-25(20,4)24(17,2)3/h6-7,9-10,17,20H,8,11-12,14-15H2,1-5H3.

What are the key properties of 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile?

3-[3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile has a molecular weight of 499.60 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-(2-fluorophenyl)-2,7-dimethyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinin-5-yl]propanenitrile is sourced from PubChem (CID 4071250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).