7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline

C23H19N3O2S — CID 1214989

IUPAC7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline
SMILESCOc1cc2c(-c3cccs3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIInChI=1S/C23H19N3O2S/c1-14-21-16-12-18(27-2)19(28-3)13-17(16)22(20-10-7-11-29-20)24-23(21)26(25-14)15-8-5-4-6-9-15/h4-13H,1-3H3
InChIKeyJJILAGVDBIMJTJ-UHFFFAOYSA-N
MW401.49 g/mol
LogP5.63
Rot. Bonds4

About 7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline

7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline (PubChem CID 1214989) has the molecular formula C23H19N3O2S and a molecular weight of 401.49 g/mol. Its IUPAC name is 7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline.

Molecular Properties

Compound Name7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline
PubChem CID1214989
Molecular FormulaC23H19N3O2S
Molecular Weight401.49 g/mol
Exact Mass401.12
IUPAC Name7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline
SMILESCOc1cc2c(-c3cccs3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIInChI=1S/C23H19N3O2S/c1-14-21-16-12-18(27-2)19(28-3)13-17(16)22(20-10-7-11-29-20)24-23(21)26(25-14)15-8-5-4-6-9-15/h4-13H,1-3H3
InChIKeyJJILAGVDBIMJTJ-UHFFFAOYSA-N
XLogP5.63
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500401.49
LogP ≤ 55.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline?
The IUPAC name of 7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline (CID 1214989) is 7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline.
What is the SMILES notation for 7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline?
The canonical SMILES for 7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline is COc1cc2c(-c3cccs3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC.
What is the InChIKey of 7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline?
The InChIKey is JJILAGVDBIMJTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H19N3O2S/c1-14-21-16-12-18(27-2)19(28-3)13-17(16)22(20-10-7-11-29-20)24-23(21)26(25-14)15-8-5-4-6-9-15/h4-13H,1-3H3.
What are the key properties of 7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline?
7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline has a molecular weight of 401.49 g/mol, XLogP of 5.63, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 7,8-dimethoxy-1-methyl-3-phenyl-5-thiophen-2-ylpyrazolo[5,4-c]isoquinoline is sourced from PubChem (CID 1214989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).