5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline

C25H20BrN3O2 — CID 2867164

IUPAC5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline
SMILESCOc1cc2c(-c3cccc(Br)c3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIInChI=1S/C25H20BrN3O2/c1-15-23-19-13-21(30-2)22(31-3)14-20(19)24(16-8-7-9-17(26)12-16)27-25(23)29(28-15)18-10-5-4-6-11-18/h4-14H,1-3H3
InChIKeySXIOMZARIIIMAT-UHFFFAOYSA-N
MW474.36 g/mol
LogP6.33
Rot. Bonds4

About 5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline

5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline (PubChem CID 2867164) has the molecular formula C25H20BrN3O2 and a molecular weight of 474.36 g/mol. Its IUPAC name is 5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline.

Molecular Properties

Compound Name5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline
PubChem CID2867164
Molecular FormulaC25H20BrN3O2
Molecular Weight474.36 g/mol
Exact Mass473.07
IUPAC Name5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline
SMILESCOc1cc2c(-c3cccc(Br)c3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIInChI=1S/C25H20BrN3O2/c1-15-23-19-13-21(30-2)22(31-3)14-20(19)24(16-8-7-9-17(26)12-16)27-25(23)29(28-15)18-10-5-4-6-11-18/h4-14H,1-3H3
InChIKeySXIOMZARIIIMAT-UHFFFAOYSA-N
XLogP6.33
TPSA49.17 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.36
LogP ≤ 56.33
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline?
The IUPAC name of 5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline (CID 2867164) is 5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline.
What is the SMILES notation for 5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline?
The canonical SMILES for 5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline is COc1cc2c(-c3cccc(Br)c3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC.
What is the InChIKey of 5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline?
The InChIKey is SXIOMZARIIIMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H20BrN3O2/c1-15-23-19-13-21(30-2)22(31-3)14-20(19)24(16-8-7-9-17(26)12-16)27-25(23)29(28-15)18-10-5-4-6-11-18/h4-14H,1-3H3.
What are the key properties of 5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline?
5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline has a molecular weight of 474.36 g/mol, XLogP of 6.33, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-bromophenyl)-7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinoline is sourced from PubChem (CID 2867164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).