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

C30H28Cl2FN6OP — CID 4049793

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

4-[2-cyclopropyl-1-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 4049793) has the molecular formula C30H28Cl2FN6OP and a molecular weight of 609.47 g/mol. Its IUPAC name is 4-[2-cyclopropyl-1-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

Molecular Properties

• Compound Name: 4-[2-cyclopropyl-1-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
• PubChem CID: 4049793
• Molecular Formula: C30H28Cl2FN6OP
• Molecular Weight: 609.47 g/mol
• Exact Mass: 608.14
• IUPAC Name: 4-[2-cyclopropyl-1-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=Nc1c(Cl)cccc1Cl)(N1CCOCC1)N(C1CC1)C(c1ccccc1F)=N2
• InChI: InChI=1S/C30H28Cl2FN6OP/c1-20-28-30(38(35-20)21-8-3-2-4-9-21)34-29(23-10-5-6-13-26(23)33)39(22-14-15-22)41(28,37-16-18-40-19-17-37)36-27-24(31)11-7-12-25(27)32/h2-13,22H,14-19H2,1H3
• InChIKey: NHZAIHXGCZXFQZ-UHFFFAOYSA-N
• XLogP: 7.50
• TPSA: 58.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	609.47
LogP ≤ 5	7.50
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-[2-cyclopropyl-1-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?

The IUPAC name of 4-[2-cyclopropyl-1-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (CID 4049793) is 4-[2-cyclopropyl-1-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

What is the SMILES notation for 4-[2-cyclopropyl-1-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?

The canonical SMILES for 4-[2-cyclopropyl-1-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is Cc1nn(-c2ccccc2)c2c1P(=Nc1c(Cl)cccc1Cl)(N1CCOCC1)N(C1CC1)C(c1ccccc1F)=N2.

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

The InChIKey is NHZAIHXGCZXFQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28Cl2FN6OP/c1-20-28-30(38(35-20)21-8-3-2-4-9-21)34-29(23-10-5-6-13-26(23)33)39(22-14-15-22)41(28,37-16-18-40-19-17-37)36-27-24(31)11-7-12-25(27)32/h2-13,22H,14-19H2,1H3.

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

4-[2-cyclopropyl-1-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine has a molecular weight of 609.47 g/mol, XLogP of 7.50, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2-cyclopropyl-1-(2,6-dichlorophenyl)imino-3-(2-fluorophenyl)-7-methyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is sourced from PubChem (CID 4049793), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).