5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

C25H23F3N4O6 — CID 160817714

IUPAC5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(-c3ccc(O)cc3)nc3n[nH]c(CC4CCC(=O)N4)c3c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N4O4.C2HF3O2/c1-30-18-10-15-16(11-19(18)31-2)22(12-3-6-14(28)7-4-12)25-23-21(15)17(26-27-23)9-13-5-8-20(29)24-13;3-2(4,5)1(6)7/h3-4,6-7,10-11,13,28H,5,8-9H2,1-2H3,(H,24,29)(H,25,26,27);(H,6,7)
InChIKeySFCUJIXWFLGVHJ-UHFFFAOYSA-N
MW532.48 g/mol
LogP3.96
Rot. Bonds5

About 5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid

5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid (PubChem CID 160817714) has the molecular formula C25H23F3N4O6 and a molecular weight of 532.48 g/mol. Its IUPAC name is 5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
PubChem CID160817714
Molecular FormulaC25H23F3N4O6
Molecular Weight532.48 g/mol
Exact Mass532.16
IUPAC Name5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid
SMILESCOc1cc2c(-c3ccc(O)cc3)nc3n[nH]c(CC4CCC(=O)N4)c3c2cc1OC.O=C(O)C(F)(F)F
InChIInChI=1S/C23H22N4O4.C2HF3O2/c1-30-18-10-15-16(11-19(18)31-2)22(12-3-6-14(28)7-4-12)25-23-21(15)17(26-27-23)9-13-5-8-20(29)24-13;3-2(4,5)1(6)7/h3-4,6-7,10-11,13,28H,5,8-9H2,1-2H3,(H,24,29)(H,25,26,27);(H,6,7)
InChIKeySFCUJIXWFLGVHJ-UHFFFAOYSA-N
XLogP3.96
TPSA146.66 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.48
LogP ≤ 53.96
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

4-(1-benzyl-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol
CID 135436677
1-benzyl-5-(4-fluorophenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinoline
CID 11429874
[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-(6-bromo-8-methoxy-1,7-dimethyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenol
CID 135991058
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-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate
CID 66890977
4-(8,9-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)-2-fluorophenol
CID 135502678
2-chloro-4-[7-methoxy-1-methyl-8-[(1-propan-2-ylpiperidin-4-yl)methoxy]-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenol
CID 135991075
6-(2,5-dimethoxyphenyl)naphthalen-2-ol;2,2,2-trifluoroacetic acid
CID 167927166
5-[(2-methylquinolin-4-yl)methyl]pyrrolidin-2-one
CID 113441333
3-chloro-5-methoxy-4-[(5-oxopyrrolidin-2-yl)methoxy]benzoic acid
CID 117053259

Frequently Asked Questions

What is the IUPAC name of 5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The IUPAC name of 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) is 5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The canonical SMILES for 5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is COc1cc2c(-c3ccc(O)cc3)nc3n[nH]c(CC4CCC(=O)N4)c3c2cc1OC.O=C(O)C(F)(F)F.
What is the InChIKey of 5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
The InChIKey is SFCUJIXWFLGVHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H22N4O4.C2HF3O2/c1-30-18-10-15-16(11-19(18)31-2)22(12-3-6-14(28)7-4-12)25-23-21(15)17(26-27-23)9-13-5-8-20(29)24-13;3-2(4,5)1(6)7/h3-4,6-7,10-11,13,28H,5,8-9H2,1-2H3,(H,24,29)(H,25,26,27);(H,6,7).
What are the key properties of 5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid?
5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid has a molecular weight of 532.48 g/mol, XLogP of 3.96, 5 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[5-(4-hydroxyphenyl)-7,8-dimethoxy-2H-pyrazolo[3,4-c]isoquinolin-1-yl]methyl]pyrrolidin-2-one;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 160817714), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).