4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol

C25H21N3O3 — CID 135436677

IUPAC4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol
SMILESCOc1cc2c(-c3ccc(O)cc3)nc3n[nH]c(Cc4ccccc4)c3c2cc1OC
InChIInChI=1S/C25H21N3O3/c1-30-21-13-18-19(14-22(21)31-2)24(16-8-10-17(29)11-9-16)26-25-23(18)20(27-28-25)12-15-6-4-3-5-7-15/h3-11,13-14,29H,12H2,1-2H3,(H,26,27,28)
InChIKeyTWKRTTOVCFKFPW-UHFFFAOYSA-N
MW411.46 g/mol
LogP5.09
Rot. Bonds5

About 4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol

4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol (PubChem CID 135436677) has the molecular formula C25H21N3O3 and a molecular weight of 411.46 g/mol. Its IUPAC name is 4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol.

Molecular Properties

Compound Name4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol
PubChem CID135436677
Molecular FormulaC25H21N3O3
Molecular Weight411.46 g/mol
Exact Mass411.16
IUPAC Name4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol
SMILESCOc1cc2c(-c3ccc(O)cc3)nc3n[nH]c(Cc4ccccc4)c3c2cc1OC
InChIInChI=1S/C25H21N3O3/c1-30-21-13-18-19(14-22(21)31-2)24(16-8-10-17(29)11-9-16)26-25-23(18)20(27-28-25)12-15-6-4-3-5-7-15/h3-11,13-14,29H,12H2,1-2H3,(H,26,27,28)
InChIKeyTWKRTTOVCFKFPW-UHFFFAOYSA-N
XLogP5.09
TPSA80.26 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.46
LogP ≤ 55.09
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline
CID 11429874
5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
CID 160817714
5-(3,4-dimethoxyphenyl)-7,8-dimethoxy-1-phenyl-2H-pyrazolo[3,4-c]isoquinoline
CID 1023805
4-(7,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)-2-ethoxyphenol
CID 135436649
4-(6-bromo-8-methoxy-1,7-dimethyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol
CID 135991058
5-benzyl-4-(4-methoxyphenyl)-1H-pyrazol-3-amine
CID 6456520
4-(3,4-dimethoxyphenyl)-3-phenyl-N-(2-phenylethyl)-2H-pyrazolo[3,4-b]pyridine-6-carboxamide
CID 6625236
1-benzyl-5-(4-ethoxyphenyl)-7,8-dimethoxy-3-phenylpyrazolo[5,4-c]isoquinoline
CID 2230110
3-benzyl-5-(4-hydroxyphenyl)-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one;3-benzyl-5-(4-methoxyphenyl)-2H-pyrazolo[4,3-c][1,8]naphthyridin-4-one
CID 159373885
4-(5-benzyl-1H-1,2,4-triazol-3-yl)phenol
CID 918324
[4-[7-methoxy-1-methyl-8-(piperidin-4-ylmethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
CID 66889560
4-(8,9-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)-2-fluorophenol
CID 135502678

Frequently Asked Questions

What is the IUPAC name of 4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol?
The IUPAC name of 4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol (CID 135436677) is 4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol.
What is the SMILES notation for 4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol?
The canonical SMILES for 4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol is COc1cc2c(-c3ccc(O)cc3)nc3n[nH]c(Cc4ccccc4)c3c2cc1OC.
What is the InChIKey of 4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol?
The InChIKey is TWKRTTOVCFKFPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N3O3/c1-30-21-13-18-19(14-22(21)31-2)24(16-8-10-17(29)11-9-16)26-25-23(18)20(27-28-25)12-15-6-4-3-5-7-15/h3-11,13-14,29H,12H2,1-2H3,(H,26,27,28).
What are the key properties of 4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol?
4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol has a molecular weight of 411.46 g/mol, XLogP of 5.09, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol is sourced from PubChem (CID 135436677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).