5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline

C22H21FN2O — CID 135061533

IUPAC5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline
SMILESCCCCc1cc2ccc(F)cc2c2cc(-c3ccc(OC)cc3)nn12
InChIInChI=1S/C22H21FN2O/c1-3-4-5-18-12-16-6-9-17(23)13-20(16)22-14-21(24-25(18)22)15-7-10-19(26-2)11-8-15/h6-14H,3-5H2,1-2H3
InChIKeyIDMJOJAHNRKANE-UHFFFAOYSA-N
MW348.42 g/mol
LogP5.64
Rot. Bonds5

About 5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline

5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline (PubChem CID 135061533) has the molecular formula C22H21FN2O and a molecular weight of 348.42 g/mol. Its IUPAC name is 5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline
PubChem CID135061533
Molecular FormulaC22H21FN2O
Molecular Weight348.42 g/mol
Exact Mass348.16
IUPAC Name5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline
SMILESCCCCc1cc2ccc(F)cc2c2cc(-c3ccc(OC)cc3)nn12
InChIInChI=1S/C22H21FN2O/c1-3-4-5-18-12-16-6-9-17(23)13-20(16)22-14-21(24-25(18)22)15-7-10-19(26-2)11-8-15/h6-14H,3-5H2,1-2H3
InChIKeyIDMJOJAHNRKANE-UHFFFAOYSA-N
XLogP5.64
TPSA26.53 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500348.42
LogP ≤ 55.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline?
The IUPAC name of 5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline (CID 135061533) is 5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline is CCCCc1cc2ccc(F)cc2c2cc(-c3ccc(OC)cc3)nn12.
What is the InChIKey of 5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline?
The InChIKey is IDMJOJAHNRKANE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21FN2O/c1-3-4-5-18-12-16-6-9-17(23)13-20(16)22-14-21(24-25(18)22)15-7-10-19(26-2)11-8-15/h6-14H,3-5H2,1-2H3.
What are the key properties of 5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline?
5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline has a molecular weight of 348.42 g/mol, XLogP of 5.64, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butyl-9-fluoro-2-(4-methoxyphenyl)pyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 135061533), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).