2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol

C28H27N3O4 — CID 1120443

IUPAC2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol
SMILESCCOc1cc(-c2nc3c(c(CC)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)ccc1O
InChIInChI=1S/C28H27N3O4/c1-5-21-26-19-15-24(33-3)25(34-4)16-20(19)27(17-12-13-22(32)23(14-17)35-6-2)29-28(26)31(30-21)18-10-8-7-9-11-18/h7-16,32H,5-6H2,1-4H3
InChIKeyUZYKOHRWQAATGI-UHFFFAOYSA-N
MW469.54 g/mol
LogP5.92
Rot. Bonds7

About 2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol

2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol (PubChem CID 1120443) has the molecular formula C28H27N3O4 and a molecular weight of 469.54 g/mol. Its IUPAC name is 2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol.

Molecular Properties

Compound Name2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol
PubChem CID1120443
Molecular FormulaC28H27N3O4
Molecular Weight469.54 g/mol
Exact Mass469.20
IUPAC Name2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol
SMILESCCOc1cc(-c2nc3c(c(CC)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)ccc1O
InChIInChI=1S/C28H27N3O4/c1-5-21-26-19-15-24(33-3)25(34-4)16-20(19)27(17-12-13-22(32)23(14-17)35-6-2)29-28(26)31(30-21)18-10-8-7-9-11-18/h7-16,32H,5-6H2,1-4H3
InChIKeyUZYKOHRWQAATGI-UHFFFAOYSA-N
XLogP5.92
TPSA78.63 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.54
LogP ≤ 55.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol?
The IUPAC name of 2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol (CID 1120443) is 2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol.
What is the SMILES notation for 2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol?
The canonical SMILES for 2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol is CCOc1cc(-c2nc3c(c(CC)nn3-c3ccccc3)c3cc(OC)c(OC)cc23)ccc1O.
What is the InChIKey of 2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol?
The InChIKey is UZYKOHRWQAATGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H27N3O4/c1-5-21-26-19-15-24(33-3)25(34-4)16-20(19)27(17-12-13-22(32)23(14-17)35-6-2)29-28(26)31(30-21)18-10-8-7-9-11-18/h7-16,32H,5-6H2,1-4H3.
What are the key properties of 2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol?
2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol has a molecular weight of 469.54 g/mol, XLogP of 5.92, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxy-4-(1-ethyl-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol is sourced from PubChem (CID 1120443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).