8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

C31H24N2O2 — CID 90297311

IUPAC8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
SMILESCOc1cc2cc(-c3ccccc3)n3nc(-c4ccccc4)c(-c4ccccc4)c3c2cc1OC
InChIInChI=1S/C31H24N2O2/c1-34-27-19-24-18-26(21-12-6-3-7-13-21)33-31(25(24)20-28(27)35-2)29(22-14-8-4-9-15-22)30(32-33)23-16-10-5-11-17-23/h3-20H,1-2H3
InChIKeyGABRQRRPYSIKPT-UHFFFAOYSA-N
MW456.55 g/mol
LogP7.51
Rot. Bonds5

About 8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline

8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (PubChem CID 90297311) has the molecular formula C31H24N2O2 and a molecular weight of 456.55 g/mol. Its IUPAC name is 8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.

Molecular Properties

Compound Name8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
PubChem CID90297311
Molecular FormulaC31H24N2O2
Molecular Weight456.55 g/mol
Exact Mass456.18
IUPAC Name8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline
SMILESCOc1cc2cc(-c3ccccc3)n3nc(-c4ccccc4)c(-c4ccccc4)c3c2cc1OC
InChIInChI=1S/C31H24N2O2/c1-34-27-19-24-18-26(21-12-6-3-7-13-21)33-31(25(24)20-28(27)35-2)29(22-14-8-4-9-15-22)30(32-33)23-16-10-5-11-17-23/h3-20H,1-2H3
InChIKeyGABRQRRPYSIKPT-UHFFFAOYSA-N
XLogP7.51
TPSA35.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500456.55
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The IUPAC name of 8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline (CID 90297311) is 8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline.
What is the SMILES notation for 8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The canonical SMILES for 8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is COc1cc2cc(-c3ccccc3)n3nc(-c4ccccc4)c(-c4ccccc4)c3c2cc1OC.
What is the InChIKey of 8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
The InChIKey is GABRQRRPYSIKPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H24N2O2/c1-34-27-19-24-18-26(21-12-6-3-7-13-21)33-31(25(24)20-28(27)35-2)29(22-14-8-4-9-15-22)30(32-33)23-16-10-5-11-17-23/h3-20H,1-2H3.
What are the key properties of 8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline?
8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline has a molecular weight of 456.55 g/mol, XLogP of 7.51, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8,9-dimethoxy-1,2,5-triphenylpyrazolo[5,1-a]isoquinoline is sourced from PubChem (CID 90297311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).