1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline

C16H16F3N2O3P — CID 138979875

IUPAC1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline
SMILESCCOP(=O)(OCC)c1c(C(F)(F)F)nn2ccc3ccccc3c12
InChIInChI=1S/C16H16F3N2O3P/c1-3-23-25(22,24-4-2)14-13-12-8-6-5-7-11(12)9-10-21(13)20-15(14)16(17,18)19/h5-10H,3-4H2,1-2H3
InChIKeyXXFGRFZBLOWVKE-UHFFFAOYSA-N
MW372.28 g/mol
LogP4.40
Rot. Bonds5

About 1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline

1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline (PubChem CID 138979875) has the molecular formula C16H16F3N2O3P and a molecular weight of 372.28 g/mol. Its IUPAC name is 1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline
PubChem CID138979875
Molecular FormulaC16H16F3N2O3P
Molecular Weight372.28 g/mol
Exact Mass372.09
IUPAC Name1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline
SMILESCCOP(=O)(OCC)c1c(C(F)(F)F)nn2ccc3ccccc3c12
InChIInChI=1S/C16H16F3N2O3P/c1-3-23-25(22,24-4-2)14-13-12-8-6-5-7-11(12)9-10-21(13)20-15(14)16(17,18)19/h5-10H,3-4H2,1-2H3
InChIKeyXXFGRFZBLOWVKE-UHFFFAOYSA-N
XLogP4.40
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.28
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline (CID 138979875) is 1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline is CCOP(=O)(OCC)c1c(C(F)(F)F)nn2ccc3ccccc3c12.
What is the InChIKey of 1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline?
The InChIKey is XXFGRFZBLOWVKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16F3N2O3P/c1-3-23-25(22,24-4-2)14-13-12-8-6-5-7-11(12)9-10-21(13)20-15(14)16(17,18)19/h5-10H,3-4H2,1-2H3.
What are the key properties of 1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline?
1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline has a molecular weight of 372.28 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-diethoxyphosphoryl-2-(trifluoromethyl)pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 138979875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).