4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

C28H28N7O3P — CID 3514745

About 4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine

4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (PubChem CID 3514745) has the molecular formula C28H28N7O3P and a molecular weight of 541.55 g/mol. Its IUPAC name is 4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

Molecular Properties

• Compound Name: 4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
• PubChem CID: 3514745
• Molecular Formula: C28H28N7O3P
• Molecular Weight: 541.55 g/mol
• Exact Mass: 541.20
• IUPAC Name: 4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1[N+](=O)[O-])(N1CCOCC1)N(C)C(c1ccccc1)=N2
• InChI: InChI=1S/C28H28N7O3P/c1-21-26-28(34(30-21)23-13-7-4-8-14-23)29-27(22-11-5-3-6-12-22)32(2)39(26,33-17-19-38-20-18-33)31-24-15-9-10-16-25(24)35(36)37/h3-16H,17-20H2,1-2H3
• InChIKey: ZKOKHMOKDDKWLQ-UHFFFAOYSA-N
• XLogP: 5.43
• TPSA: 101.39 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	541.55
LogP ≤ 5	5.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?

The IUPAC name of 4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine (CID 3514745) is 4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine.

What is the SMILES notation for 4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?

The canonical SMILES for 4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is Cc1nn(-c2ccccc2)c2c1P(=Nc1ccccc1[N+](=O)[O-])(N1CCOCC1)N(C)C(c1ccccc1)=N2.

What is the InChIKey of 4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?

The InChIKey is ZKOKHMOKDDKWLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28N7O3P/c1-21-26-28(34(30-21)23-13-7-4-8-14-23)29-27(22-11-5-3-6-12-22)32(2)39(26,33-17-19-38-20-18-33)31-24-15-9-10-16-25(24)35(36)37/h3-16H,17-20H2,1-2H3.

What are the key properties of 4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine?

4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine has a molecular weight of 541.55 g/mol, XLogP of 5.43, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[2,7-dimethyl-1-(2-nitrophenyl)imino-3,5-diphenylpyrazolo[4,5-c][1,5,2]diazaphosphinin-1-yl]morpholine is sourced from PubChem (CID 3514745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).