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

C32H30FN6P — CID 3526836

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

3-[4-(4-fluorophenyl)imino-3-methyl-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile (PubChem CID 3526836) has the molecular formula C32H30FN6P and a molecular weight of 548.61 g/mol. Its IUPAC name is 3-[4-(4-fluorophenyl)imino-3-methyl-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[4-(4-fluorophenyl)imino-3-methyl-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile
• PubChem CID: 3526836
• Molecular Formula: C32H30FN6P
• Molecular Weight: 548.61 g/mol
• Exact Mass: 548.23
• IUPAC Name: 3-[4-(4-fluorophenyl)imino-3-methyl-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile
• SMILES: Cc1nn(CCC#N)c2c1P(=Nc1ccc(F)cc1)(c1ccccc1)C(=C1N(C)c3ccccc3C1(C)C)C=N2
• InChI: InChI=1S/C32H30FN6P/c1-22-29-31(39(36-22)20-10-19-34)35-21-28(30-32(2,3)26-13-8-9-14-27(26)38(30)4)40(29,25-11-6-5-7-12-25)37-24-17-15-23(33)16-18-24/h5-9,11-18,21H,10,20H2,1-4H3
• InChIKey: KBEUFUYBTCBSDT-UHFFFAOYSA-N
• XLogP: 7.08
• TPSA: 69.57 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.61
LogP ≤ 5	7.08
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-[4-(4-fluorophenyl)imino-3-methyl-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile?

The IUPAC name of 3-[4-(4-fluorophenyl)imino-3-methyl-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile (CID 3526836) is 3-[4-(4-fluorophenyl)imino-3-methyl-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile.

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

The canonical SMILES for 3-[4-(4-fluorophenyl)imino-3-methyl-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=Nc1ccc(F)cc1)(c1ccccc1)C(=C1N(C)c3ccccc3C1(C)C)C=N2.

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

The InChIKey is KBEUFUYBTCBSDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H30FN6P/c1-22-29-31(39(36-22)20-10-19-34)35-21-28(30-32(2,3)26-13-8-9-14-27(26)38(30)4)40(29,25-11-6-5-7-12-25)37-24-17-15-23(33)16-18-24/h5-9,11-18,21H,10,20H2,1-4H3.

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

3-[4-(4-fluorophenyl)imino-3-methyl-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile has a molecular weight of 548.61 g/mol, XLogP of 7.08, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-(4-fluorophenyl)imino-3-methyl-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile is sourced from PubChem (CID 3526836), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).