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

C25H21N3O3 — CID 991249

IUPAC4-(7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol
SMILESCOc1cc2c(-c3ccc(O)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIInChI=1S/C25H21N3O3/c1-15-23-19-13-21(30-2)22(31-3)14-20(19)24(16-9-11-18(29)12-10-16)26-25(23)28(27-15)17-7-5-4-6-8-17/h4-14,29H,1-3H3
InChIKeyIAPHBOSWRVYHSF-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.27
Rot. Bonds4

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

4-(7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol (PubChem CID 991249) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-(7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol.

Molecular Properties

Compound Name4-(7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol
PubChem CID991249
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name4-(7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol
SMILESCOc1cc2c(-c3ccc(O)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC
InChIInChI=1S/C25H21N3O3/c1-15-23-19-13-21(30-2)22(31-3)14-20(19)24(16-9-11-18(29)12-10-16)26-25(23)28(27-15)17-7-5-4-6-8-17/h4-14,29H,1-3H3
InChIKeyIAPHBOSWRVYHSF-UHFFFAOYSA-N
XLogP5.27
TPSA69.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 4-(7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol?
The IUPAC name of 4-(7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol (CID 991249) is 4-(7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol.
What is the SMILES notation for 4-(7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol?
The canonical SMILES for 4-(7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol is COc1cc2c(-c3ccc(O)cc3)nc3c(c(C)nn3-c3ccccc3)c2cc1OC.
What is the InChIKey of 4-(7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol?
The InChIKey is IAPHBOSWRVYHSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-15-23-19-13-21(30-2)22(31-3)14-20(19)24(16-9-11-18(29)12-10-16)26-25(23)28(27-15)17-7-5-4-6-8-17/h4-14,29H,1-3H3.
What are the key properties of 4-(7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol?
4-(7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol has a molecular weight of 411.46 g/mol, XLogP of 5.27, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(7,8-dimethoxy-1-methyl-3-phenylpyrazolo[5,4-c]isoquinolin-5-yl)phenol is sourced from PubChem (CID 991249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).