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

C28H26Cl2FN6OP — CID 3659004

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

4-[1-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 3659004) has the molecular formula C28H26Cl2FN6OP and a molecular weight of 583.44 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]morpholine.

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]morpholine
• PubChem CID: 3659004
• Molecular Formula: C28H26Cl2FN6OP
• Molecular Weight: 583.44 g/mol
• Exact Mass: 582.13
• 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]morpholine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=Nc1c(Cl)cccc1Cl)(N1CCOCC1)N(C)C(c1ccccc1F)=N2
• InChI: InChI=1S/C28H26Cl2FN6OP/c1-19-26-28(37(33-19)20-9-4-3-5-10-20)32-27(21-11-6-7-14-24(21)31)35(2)39(26,36-15-17-38-18-16-36)34-25-22(29)12-8-13-23(25)30/h3-14H,15-18H2,1-2H3
• InChIKey: ZGPMBPJWSITMOG-UHFFFAOYSA-N
• XLogP: 6.97
• TPSA: 58.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	583.44
LogP ≤ 5	6.97
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]morpholine?

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]morpholine (CID 3659004) is 4-[1-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

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]morpholine?

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]morpholine is Cc1nn(-c2ccccc2)c2c1P(=Nc1c(Cl)cccc1Cl)(N1CCOCC1)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]morpholine?

The InChIKey is ZGPMBPJWSITMOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26Cl2FN6OP/c1-19-26-28(37(33-19)20-9-4-3-5-10-20)32-27(21-11-6-7-14-24(21)31)35(2)39(26,36-15-17-38-18-16-36)34-25-22(29)12-8-13-23(25)30/h3-14H,15-18H2,1-2H3.

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]morpholine?

4-[1-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine has a molecular weight of 583.44 g/mol, XLogP of 6.97, 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]morpholine is sourced from PubChem (CID 3659004), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).