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

C30H30Cl2FN6OP — CID 3603111

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

4-[1-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine (PubChem CID 3603111) has the molecular formula C30H30Cl2FN6OP and a molecular weight of 611.49 g/mol. Its IUPAC name is 4-[1-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine
• PubChem CID: 3603111
• Molecular Formula: C30H30Cl2FN6OP
• Molecular Weight: 611.49 g/mol
• Exact Mass: 610.16
• IUPAC Name: 4-[1-(2,6-dichlorophenyl)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(=Nc1c(Cl)cccc1Cl)(N1CC(C)OC(C)C1)N(C)C(c1ccccc1F)=N2
• InChI: InChI=1S/C30H30Cl2FN6OP/c1-19-17-38(18-20(2)40-19)41(36-27-24(31)14-10-15-25(27)32)28-21(3)35-39(22-11-6-5-7-12-22)30(28)34-29(37(41)4)23-13-8-9-16-26(23)33/h5-16,19-20H,17-18H2,1-4H3
• InChIKey: DDGRNPLHEYAMGJ-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 58.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	611.49
LogP ≤ 5	7.75
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-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]-2,6-dimethylmorpholine (CID 3603111) is 4-[1-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)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-(2,6-dichlorophenyl)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(=Nc1c(Cl)cccc1Cl)(N1CC(C)OC(C)C1)N(C)C(c1ccccc1F)=N2.

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

The InChIKey is DDGRNPLHEYAMGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30Cl2FN6OP/c1-19-17-38(18-20(2)40-19)41(36-27-24(31)14-10-15-25(27)32)28-21(3)35-39(22-11-6-5-7-12-22)30(28)34-29(37(41)4)23-13-8-9-16-26(23)33/h5-16,19-20H,17-18H2,1-4H3.

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

4-[1-(2,6-dichlorophenyl)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 611.49 g/mol, XLogP of 7.75, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[1-(2,6-dichlorophenyl)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 3603111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).