3-[3-methyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]imino-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile

C33H30F3N6P — CID 4829445

About 3-[3-methyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]imino-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile

3-[3-methyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]imino-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile (PubChem CID 4829445) has the molecular formula C33H30F3N6P and a molecular weight of 598.61 g/mol. Its IUPAC name is 3-[3-methyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]imino-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[3-methyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]imino-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile
• PubChem CID: 4829445
• Molecular Formula: C33H30F3N6P
• Molecular Weight: 598.61 g/mol
• Exact Mass: 598.22
• IUPAC Name: 3-[3-methyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]imino-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile
• SMILES: Cc1nn(CCC#N)c2c1P(=Nc1cccc(C(F)(F)F)c1)(c1ccccc1)C(=C1N(C)c3ccccc3C1(C)C)C=N2
• InChI: InChI=1S/C33H30F3N6P/c1-22-29-31(42(39-22)19-11-18-37)38-21-28(30-32(2,3)26-16-8-9-17-27(26)41(30)4)43(29,25-14-6-5-7-15-25)40-24-13-10-12-23(20-24)33(34,35)36/h5-10,12-17,20-21H,11,19H2,1-4H3
• InChIKey: GOPJQOVJFYPZAU-UHFFFAOYSA-N
• XLogP: 7.96
• TPSA: 69.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	598.61
LogP ≤ 5	7.96
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-methyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]imino-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile?

The IUPAC name of 3-[3-methyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]imino-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile (CID 4829445) is 3-[3-methyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]imino-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile.

What is the SMILES notation for 3-[3-methyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]imino-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile?

The canonical SMILES for 3-[3-methyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]imino-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=Nc1cccc(C(F)(F)F)c1)(c1ccccc1)C(=C1N(C)c3ccccc3C1(C)C)C=N2.

What is the InChIKey of 3-[3-methyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]imino-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile?

The InChIKey is GOPJQOVJFYPZAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H30F3N6P/c1-22-29-31(42(39-22)19-11-18-37)38-21-28(30-32(2,3)26-16-8-9-17-27(26)41(30)4)43(29,25-14-6-5-7-15-25)40-24-13-10-12-23(20-24)33(34,35)36/h5-10,12-17,20-21H,11,19H2,1-4H3.

What are the key properties of 3-[3-methyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]imino-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile?

3-[3-methyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]imino-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile has a molecular weight of 598.61 g/mol, XLogP of 7.96, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-methyl-4-phenyl-4-[3-(trifluoromethyl)phenyl]imino-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile is sourced from PubChem (CID 4829445), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).