2-cyclopropyl-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine

C30H35N4OPS — CID 4656729

About 2-cyclopropyl-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine

2-cyclopropyl-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine (PubChem CID 4656729) has the molecular formula C30H35N4OPS and a molecular weight of 530.68 g/mol. Its IUPAC name is 2-cyclopropyl-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine.

Molecular Properties

• Compound Name: 2-cyclopropyl-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine
• PubChem CID: 4656729
• Molecular Formula: C30H35N4OPS
• Molecular Weight: 530.68 g/mol
• Exact Mass: 530.23
• IUPAC Name: 2-cyclopropyl-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CC3CCC1(C)C3(C)C)N(C1CC1)C(c1ccccc1)=N2
• InChI: InChI=1S/C30H35N4OPS/c1-20-26-28(33(32-20)23-13-9-6-10-14-23)31-27(21-11-7-5-8-12-21)34(24-15-16-24)36(26,37)35-25-19-22-17-18-30(25,4)29(22,2)3/h5-14,22,24-25H,15-19H2,1-4H3
• InChIKey: ZUTXBSRRHJLDRD-UHFFFAOYSA-N
• XLogP: 6.90
• TPSA: 42.65 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	530.68
LogP ≤ 5	6.90
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-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?

The IUPAC name of 2-cyclopropyl-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine (CID 4656729) is 2-cyclopropyl-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine.

What is the SMILES notation for 2-cyclopropyl-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?

The canonical SMILES for 2-cyclopropyl-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine is Cc1nn(-c2ccccc2)c2c1P(=S)(OC1CC3CCC1(C)C3(C)C)N(C1CC1)C(c1ccccc1)=N2.

What is the InChIKey of 2-cyclopropyl-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?

The InChIKey is ZUTXBSRRHJLDRD-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H35N4OPS/c1-20-26-28(33(32-20)23-13-9-6-10-14-23)31-27(21-11-7-5-8-12-21)34(24-15-16-24)36(26,37)35-25-19-22-17-18-30(25,4)29(22,2)3/h5-14,22,24-25H,15-19H2,1-4H3.

What are the key properties of 2-cyclopropyl-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine?

2-cyclopropyl-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine has a molecular weight of 530.68 g/mol, XLogP of 6.90, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-cyclopropyl-7-methyl-3,5-diphenyl-1-sulfanylidene-1-[(1,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl)oxy]pyrazolo[4,5-c][1,5,2]diazaphosphinine is sourced from PubChem (CID 4656729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).