3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline

C21H22FN3O2 — CID 69256446

IUPAC3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline
SMILESCCOC(OCC)c1nn(-c2ccc(F)cc2)c2c1CCc1cnccc1-2
InChIInChI=1S/C21H22FN3O2/c1-3-26-21(27-4-2)19-18-10-5-14-13-23-12-11-17(14)20(18)25(24-19)16-8-6-15(22)7-9-16/h6-9,11-13,21H,3-5,10H2,1-2H3
InChIKeyBBVGCKGOJZTUDJ-UHFFFAOYSA-N
MW367.42 g/mol
LogP4.24
Rot. Bonds6

About 3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline

3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline (PubChem CID 69256446) has the molecular formula C21H22FN3O2 and a molecular weight of 367.42 g/mol. Its IUPAC name is 3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline.

Molecular Properties

Compound Name3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline
PubChem CID69256446
Molecular FormulaC21H22FN3O2
Molecular Weight367.42 g/mol
Exact Mass367.17
IUPAC Name3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline
SMILESCCOC(OCC)c1nn(-c2ccc(F)cc2)c2c1CCc1cnccc1-2
InChIInChI=1S/C21H22FN3O2/c1-3-26-21(27-4-2)19-18-10-5-14-13-23-12-11-17(14)20(18)25(24-19)16-8-6-15(22)7-9-16/h6-9,11-13,21H,3-5,10H2,1-2H3
InChIKeyBBVGCKGOJZTUDJ-UHFFFAOYSA-N
XLogP4.24
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.42
LogP ≤ 54.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline?
The IUPAC name of 3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline (CID 69256446) is 3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline.
What is the SMILES notation for 3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline?
The canonical SMILES for 3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline is CCOC(OCC)c1nn(-c2ccc(F)cc2)c2c1CCc1cnccc1-2.
What is the InChIKey of 3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline?
The InChIKey is BBVGCKGOJZTUDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22FN3O2/c1-3-26-21(27-4-2)19-18-10-5-14-13-23-12-11-17(14)20(18)25(24-19)16-8-6-15(22)7-9-16/h6-9,11-13,21H,3-5,10H2,1-2H3.
What are the key properties of 3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline?
3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline has a molecular weight of 367.42 g/mol, XLogP of 4.24, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(diethoxymethyl)-1-(4-fluorophenyl)-4,5-dihydropyrazolo[5,4-f]isoquinoline is sourced from PubChem (CID 69256446), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).