5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline

C38H28FN2OP — CID 90297609

IUPAC5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nn3c(C4CC4)cc4cc(F)ccc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C38H28FN2OP/c39-30-20-23-34-29(24-30)25-35(26-16-17-26)41-38(34)36(27-10-4-1-5-11-27)37(40-41)28-18-21-33(22-19-28)43(42,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-15,18-26H,16-17H2
InChIKeyGSEBSHIUAQZOAY-UHFFFAOYSA-N
MW578.63 g/mol
LogP8.48
Rot. Bonds6

About 5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline

5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline (PubChem CID 90297609) has the molecular formula C38H28FN2OP and a molecular weight of 578.63 g/mol. Its IUPAC name is 5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline
PubChem CID90297609
Molecular FormulaC38H28FN2OP
Molecular Weight578.63 g/mol
Exact Mass578.19
IUPAC Name5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline
SMILESO=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nn3c(C4CC4)cc4cc(F)ccc4c3c2-c2ccccc2)cc1
InChIInChI=1S/C38H28FN2OP/c39-30-20-23-34-29(24-30)25-35(26-16-17-26)41-38(34)36(27-10-4-1-5-11-27)37(40-41)28-18-21-33(22-19-28)43(42,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-15,18-26H,16-17H2
InChIKeyGSEBSHIUAQZOAY-UHFFFAOYSA-N
XLogP8.48
TPSA34.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.63
LogP ≤ 58.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline (CID 90297609) is 5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline is O=P(c1ccccc1)(c1ccccc1)c1ccc(-c2nn3c(C4CC4)cc4cc(F)ccc4c3c2-c2ccccc2)cc1.
What is the InChIKey of 5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is GSEBSHIUAQZOAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H28FN2OP/c39-30-20-23-34-29(24-30)25-35(26-16-17-26)41-38(34)36(27-10-4-1-5-11-27)37(40-41)28-18-21-33(22-19-28)43(42,31-12-6-2-7-13-31)32-14-8-3-9-15-32/h1-15,18-26H,16-17H2.
What are the key properties of 5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline?
5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 578.63 g/mol, XLogP of 8.48, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-cyclopropyl-2-(4-diphenylphosphorylphenyl)-8-fluoro-1-phenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 90297609), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).