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

C26H26N5OP — CID 18775709

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

3-[(5Z)-3-methyl-4-oxo-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile (PubChem CID 18775709) has the molecular formula C26H26N5OP and a molecular weight of 455.50 g/mol. Its IUPAC name is 3-[(5Z)-3-methyl-4-oxo-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile.

Molecular Properties

• Compound Name: 3-[(5Z)-3-methyl-4-oxo-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile
• PubChem CID: 18775709
• Molecular Formula: C26H26N5OP
• Molecular Weight: 455.50 g/mol
• Exact Mass: 455.19
• IUPAC Name: 3-[(5Z)-3-methyl-4-oxo-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile
• SMILES: Cc1nn(CCC#N)c2c1P(=O)(c1ccccc1)/C(=C1\N(C)c3ccccc3C1(C)C)C=N2
• InChI: InChI=1S/C26H26N5OP/c1-18-23-25(31(29-18)16-10-15-27)28-17-22(33(23,32)19-11-6-5-7-12-19)24-26(2,3)20-13-8-9-14-21(20)30(24)4/h5-9,11-14,17H,10,16H2,1-4H3/b24-22-
• InChIKey: BOYYVOYJWHCCAD-GYHWCHFESA-N
• XLogP: 4.77
• TPSA: 74.28 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	455.50
LogP ≤ 5	4.77
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-[(5Z)-3-methyl-4-oxo-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile?

The IUPAC name of 3-[(5Z)-3-methyl-4-oxo-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile (CID 18775709) is 3-[(5Z)-3-methyl-4-oxo-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-[(5Z)-3-methyl-4-oxo-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile?

The canonical SMILES for 3-[(5Z)-3-methyl-4-oxo-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile is Cc1nn(CCC#N)c2c1P(=O)(c1ccccc1)/C(=C1\N(C)c3ccccc3C1(C)C)C=N2.

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

The InChIKey is BOYYVOYJWHCCAD-GYHWCHFESA-N. The full InChI is InChI=1S/C26H26N5OP/c1-18-23-25(31(29-18)16-10-15-27)28-17-22(33(23,32)19-11-6-5-7-12-19)24-26(2,3)20-13-8-9-14-21(20)30(24)4/h5-9,11-14,17H,10,16H2,1-4H3/b24-22-.

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

3-[(5Z)-3-methyl-4-oxo-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile has a molecular weight of 455.50 g/mol, XLogP of 4.77, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(5Z)-3-methyl-4-oxo-4-phenyl-5-(1,3,3-trimethylindol-2-ylidene)pyrazolo[5,4-b][1,4]azaphosphinin-1-yl]propanenitrile is sourced from PubChem (CID 18775709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).