4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine

C30H31BrFN6OP — CID 3711121

About 4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine

4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine (PubChem CID 3711121) has the molecular formula C30H31BrFN6OP and a molecular weight of 621.50 g/mol. Its IUPAC name is 4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine.

Molecular Properties

• Compound Name: 4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine
• PubChem CID: 3711121
• Molecular Formula: C30H31BrFN6OP
• Molecular Weight: 621.50 g/mol
• Exact Mass: 620.15
• IUPAC Name: 4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1Br)(N1CC(C)OC(C)C1)N(C)C(c1ccccc1F)=N2
• InChI: InChI=1S/C30H31BrFN6OP/c1-20-18-37(19-21(2)39-20)40(35-27-17-11-9-15-25(27)31)28-22(3)34-38(23-12-6-5-7-13-23)30(28)33-29(36(40)4)24-14-8-10-16-26(24)32/h5-17,20-21H,18-19H2,1-4H3
• InChIKey: DDUODNUGHBKMEG-UHFFFAOYSA-N
• XLogP: 7.20
• TPSA: 58.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	621.50
LogP ≤ 5	7.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?

The IUPAC name of 4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine (CID 3711121) is 4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine.

What is the SMILES notation for 4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?

The canonical SMILES for 4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine is Cc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1Br)(N1CC(C)OC(C)C1)N(C)C(c1ccccc1F)=N2.

What is the InChIKey of 4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?

The InChIKey is DDUODNUGHBKMEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H31BrFN6OP/c1-20-18-37(19-21(2)39-20)40(35-27-17-11-9-15-25(27)31)28-22(3)34-38(23-12-6-5-7-13-23)30(28)33-29(36(40)4)24-14-8-10-16-26(24)32/h5-17,20-21H,18-19H2,1-4H3.

What are the key properties of 4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine?

4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine has a molecular weight of 621.50 g/mol, XLogP of 7.20, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine is sourced from PubChem (CID 3711121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).