4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline

C22H15FN4 — CID 16734033

IUPAC4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline
SMILESNc1ccc(-c2cc3cnn(-c4ccc(F)cc4)c3c3ccncc23)cc1
InChIInChI=1S/C22H15FN4/c23-16-3-7-18(8-4-16)27-22-15(12-26-27)11-20(14-1-5-17(24)6-2-14)21-13-25-10-9-19(21)22/h1-13H,24H2
InChIKeyDYBJTUVEHQGAOJ-UHFFFAOYSA-N
MW354.39 g/mol
LogP4.96
Rot. Bonds2

About 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline

4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline (PubChem CID 16734033) has the molecular formula C22H15FN4 and a molecular weight of 354.39 g/mol. Its IUPAC name is 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline.

Molecular Properties

Compound Name4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline
PubChem CID16734033
Molecular FormulaC22H15FN4
Molecular Weight354.39 g/mol
Exact Mass354.13
IUPAC Name4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline
SMILESNc1ccc(-c2cc3cnn(-c4ccc(F)cc4)c3c3ccncc23)cc1
InChIInChI=1S/C22H15FN4/c23-16-3-7-18(8-4-16)27-22-15(12-26-27)11-20(14-1-5-17(24)6-2-14)21-13-25-10-9-19(21)22/h1-13H,24H2
InChIKeyDYBJTUVEHQGAOJ-UHFFFAOYSA-N
XLogP4.96
TPSA56.73 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.39
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline?
The IUPAC name of 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline (CID 16734033) is 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline.
What is the SMILES notation for 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline?
The canonical SMILES for 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline is Nc1ccc(-c2cc3cnn(-c4ccc(F)cc4)c3c3ccncc23)cc1.
What is the InChIKey of 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline?
The InChIKey is DYBJTUVEHQGAOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15FN4/c23-16-3-7-18(8-4-16)27-22-15(12-26-27)11-20(14-1-5-17(24)6-2-14)21-13-25-10-9-19(21)22/h1-13H,24H2.
What are the key properties of 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline?
4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline has a molecular weight of 354.39 g/mol, XLogP of 4.96, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[1-(4-fluorophenyl)pyrazolo[3,4-f]isoquinolin-5-yl]aniline is sourced from PubChem (CID 16734033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).