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

C28H27BrFN6OP — CID 3617258

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

4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 3617258) has the molecular formula C28H27BrFN6OP and a molecular weight of 593.44 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]morpholine.

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]morpholine
• PubChem CID: 3617258
• Molecular Formula: C28H27BrFN6OP
• Molecular Weight: 593.44 g/mol
• Exact Mass: 592.12
• IUPAC Name: 4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1Br)(N1CCOCC1)N(C)C(c1ccccc1F)=N2
• InChI: InChI=1S/C28H27BrFN6OP/c1-20-26-28(36(32-20)21-10-4-3-5-11-21)31-27(22-12-6-8-14-24(22)30)34(2)38(26,35-16-18-37-19-17-35)33-25-15-9-7-13-23(25)29/h3-15H,16-19H2,1-2H3
• InChIKey: AKYZNPZIRFYQAH-UHFFFAOYSA-N
• XLogP: 6.43
• TPSA: 58.25 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	593.44
LogP ≤ 5	6.43
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]morpholine?

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]morpholine (CID 3617258) is 4-[1-(2-bromophenyl)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-bromophenyl)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-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is Cc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1Br)(N1CCOCC1)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]morpholine?

The InChIKey is AKYZNPZIRFYQAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27BrFN6OP/c1-20-26-28(36(32-20)21-10-4-3-5-11-21)31-27(22-12-6-8-14-24(22)30)34(2)38(26,35-16-18-37-19-17-35)33-25-15-9-7-13-23(25)29/h3-15H,16-19H2,1-2H3.

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]morpholine?

4-[1-(2-bromophenyl)imino-3-(2-fluorophenyl)-2,7-dimethyl-5-phenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine has a molecular weight of 593.44 g/mol, XLogP of 6.43, 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]morpholine is sourced from PubChem (CID 3617258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).