2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

C23H19F3N5OPS — CID 2324491

About 2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine

2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (PubChem CID 2324491) has the molecular formula C23H19F3N5OPS and a molecular weight of 501.47 g/mol. Its IUPAC name is 2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

Molecular Properties

• Compound Name: 2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
• PubChem CID: 2324491
• Molecular Formula: C23H19F3N5OPS
• Molecular Weight: 501.47 g/mol
• Exact Mass: 501.10
• IUPAC Name: 2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine
• SMILES: Cc1nn(-c2ccccc2)c2c1P(=O)(Nc1ccccc1C(F)(F)F)N(C)C(c1cccs1)=N2
• InChI: InChI=1S/C23H19F3N5OPS/c1-15-20-22(31(28-15)16-9-4-3-5-10-16)27-21(19-13-8-14-34-19)30(2)33(20,32)29-18-12-7-6-11-17(18)23(24,25)26/h3-14H,1-2H3,(H,29,32)
• InChIKey: FWPKLKJFNXFKBJ-UHFFFAOYSA-N
• XLogP: 6.22
• TPSA: 62.52 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	501.47
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	1
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 2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The IUPAC name of 2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine (CID 2324491) is 2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine.

What is the SMILES notation for 2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The canonical SMILES for 2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is Cc1nn(-c2ccccc2)c2c1P(=O)(Nc1ccccc1C(F)(F)F)N(C)C(c1cccs1)=N2.

What is the InChIKey of 2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

The InChIKey is FWPKLKJFNXFKBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19F3N5OPS/c1-15-20-22(31(28-15)16-9-4-3-5-10-16)27-21(19-13-8-14-34-19)30(2)33(20,32)29-18-12-7-6-11-17(18)23(24,25)26/h3-14H,1-2H3,(H,29,32).

What are the key properties of 2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine?

2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine has a molecular weight of 501.47 g/mol, XLogP of 6.22, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2,7-dimethyl-1-oxo-5-phenyl-3-thiophen-2-yl-N-[2-(trifluoromethyl)phenyl]pyrazolo[4,5-c][1,5,2]diazaphosphinin-1-amine is sourced from PubChem (CID 2324491), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).