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

C25H22BrFN5OP — CID 2324504

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

N-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 2324504) has the molecular formula C25H22BrFN5OP and a molecular weight of 538.36 g/mol. Its IUPAC name is N-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

• Compound Name: N-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
• PubChem CID: 2324504
• Molecular Formula: C25H22BrFN5OP
• Molecular Weight: 538.36 g/mol
• Exact Mass: 537.07
• IUPAC Name: N-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-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)c(Br)c1
• InChI: InChI=1S/C25H22BrFN5OP/c1-16-9-14-22(21(26)15-16)30-34(33)23-17(2)29-32(20-7-5-4-6-8-20)25(23)28-24(31(34)3)18-10-12-19(27)13-11-18/h4-15H,1-3H3,(H,30,33)
• InChIKey: CDNCEDFFAHQAKU-UHFFFAOYSA-N
• XLogP: 6.34
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	538.36
LogP ≤ 5	6.34
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 N-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The IUPAC name of N-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 2324504) is N-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

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

The canonical SMILES for N-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-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)c(Br)c1.

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

The InChIKey is CDNCEDFFAHQAKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22BrFN5OP/c1-16-9-14-22(21(26)15-16)30-34(33)23-17(2)29-32(20-7-5-4-6-8-20)25(23)28-24(31(34)3)18-10-12-19(27)13-11-18/h4-15H,1-3H3,(H,30,33).

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

N-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 538.36 g/mol, XLogP of 6.34, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-(2-bromo-4-methylphenyl)-3-(4-fluorophenyl)-2,7-dimethyl-1-oxo-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 2324504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).