3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

C25H23FN5OP — CID 2324499

About 3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 2324499) has the molecular formula C25H23FN5OP and a molecular weight of 459.47 g/mol. Its IUPAC name is 3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

• Compound Name: 3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
• PubChem CID: 2324499
• Molecular Formula: C25H23FN5OP
• Molecular Weight: 459.47 g/mol
• Exact Mass: 459.16
• IUPAC Name: 3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
• SMILES: Cc1ccc(NP2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)cc1
• InChI: InChI=1S/C25H23FN5OP/c1-17-9-15-21(16-10-17)29-33(32)23-18(2)28-31(22-7-5-4-6-8-22)25(23)27-24(30(33)3)19-11-13-20(26)14-12-19/h4-16H,1-3H3,(H,29,32)
• InChIKey: UGFRQVDWIRCGEZ-UHFFFAOYSA-N
• XLogP: 5.58
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	459.47
LogP ≤ 5	5.58
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The IUPAC name of 3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 2324499) is 3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

What is the SMILES notation for 3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The canonical SMILES for 3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is Cc1ccc(NP2(=O)c3c(C)nn(-c4ccccc4)c3N=C(c3ccc(F)cc3)N2C)cc1.

What is the InChIKey of 3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The InChIKey is UGFRQVDWIRCGEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H23FN5OP/c1-17-9-15-21(16-10-17)29-33(32)23-18(2)28-31(22-7-5-4-6-8-22)25(23)27-24(30(33)3)19-11-13-20(26)14-12-19/h4-16H,1-3H3,(H,29,32).

What are the key properties of 3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 459.47 g/mol, XLogP of 5.58, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-fluorophenyl)-2,7-dimethyl-N-(4-methylphenyl)-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 2324499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).