1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine

C22H25FN3O5P — CID 58824856

About 1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine

1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine (PubChem CID 58824856) has the molecular formula C22H25FN3O5P and a molecular weight of 461.43 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine.

Molecular Properties

• Compound Name: 1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine
• PubChem CID: 58824856
• Molecular Formula: C22H25FN3O5P
• Molecular Weight: 461.43 g/mol
• Exact Mass: 461.15
• IUPAC Name: 1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine
• SMILES: CCOP(=O)(OCC)n1nc(Nc2cccc(F)c2)c2c1-c1cc(OC)c(OC)cc1C2
• InChI: InChI=1S/C22H25FN3O5P/c1-5-30-32(27,31-6-2)26-21-17-13-20(29-4)19(28-3)11-14(17)10-18(21)22(25-26)24-16-9-7-8-15(23)12-16/h7-9,11-13H,5-6,10H2,1-4H3,(H,24,25)
• InChIKey: CYGRHGZGRIUAAP-UHFFFAOYSA-N
• XLogP: 5.38
• TPSA: 83.84 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 8
• Rotatable Bonds: 9
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	461.43
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine?

The IUPAC name of 1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine (CID 58824856) is 1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine.

What is the SMILES notation for 1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine?

The canonical SMILES for 1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine is CCOP(=O)(OCC)n1nc(Nc2cccc(F)c2)c2c1-c1cc(OC)c(OC)cc1C2.

What is the InChIKey of 1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine?

The InChIKey is CYGRHGZGRIUAAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25FN3O5P/c1-5-30-32(27,31-6-2)26-21-17-13-20(29-4)19(28-3)11-14(17)10-18(21)22(25-26)24-16-9-7-8-15(23)12-16/h7-9,11-13H,5-6,10H2,1-4H3,(H,24,25).

What are the key properties of 1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine?

1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine has a molecular weight of 461.43 g/mol, XLogP of 5.38, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 1-diethoxyphosphoryl-N-(3-fluorophenyl)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-3-amine is sourced from PubChem (CID 58824856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).