[4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate

C22H18F3N3O5 — CID 68955433

IUPAC[4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCOc1c(OC)c(C)c2c(c(-c3ccc(OC(=O)C(F)(F)F)cc3)nc3[nH]ncc32)c1OC
InChIInChI=1S/C22H18F3N3O5/c1-10-14-13-9-26-28-20(13)27-16(15(14)18(31-3)19(32-4)17(10)30-2)11-5-7-12(8-6-11)33-21(29)22(23,24)25/h5-9H,1-4H3,(H,26,27,28)
InChIKeyMORNKPPWUHBVDL-UHFFFAOYSA-N
MW461.40 g/mol
LogP4.58
Rot. Bonds5

About [4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate

[4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 68955433) has the molecular formula C22H18F3N3O5 and a molecular weight of 461.40 g/mol. Its IUPAC name is [4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID68955433
Molecular FormulaC22H18F3N3O5
Molecular Weight461.40 g/mol
Exact Mass461.12
IUPAC Name[4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCOc1c(OC)c(C)c2c(c(-c3ccc(OC(=O)C(F)(F)F)cc3)nc3[nH]ncc32)c1OC
InChIInChI=1S/C22H18F3N3O5/c1-10-14-13-9-26-28-20(13)27-16(15(14)18(31-3)19(32-4)17(10)30-2)11-5-7-12(8-6-11)33-21(29)22(23,24)25/h5-9H,1-4H3,(H,26,27,28)
InChIKeyMORNKPPWUHBVDL-UHFFFAOYSA-N
XLogP4.58
TPSA95.56 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500461.40
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[4-[6,8-bis[methoxy(phenyl)methyl]-3H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
CID 68951115
[4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
CID 68953184
[4-[7,8-bis(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
CID 68952388
[4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate
CID 66890977
tert-butyl [4-[7-methoxy-9-methyl-8-[(1-methylpiperidin-4-yl)methoxy]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] carbonate
CID 68953467
5-(7,8-dimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)-1H-pyridin-2-one
CID 68953460
[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-carbamoyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl] acetate
CID 59805746
(3,4-dimethoxyphenyl) 2,2,2-trifluoroacetate
CID 70293212
4-(2-methoxy-3,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-6-amine
CID 103434577
4-[5-(4-fluorophenyl)-6-methoxy-1H-pyrazolo[4,3-g]quinolin-7-yl]benzoic acid
CID 156879861
(4-methoxyphenyl) 1H-pyrazolo[5,4-c]pyridine-4-carboxylate
CID 123666881

Frequently Asked Questions

What is the IUPAC name of [4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate (CID 68955433) is [4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate is COc1c(OC)c(C)c2c(c(-c3ccc(OC(=O)C(F)(F)F)cc3)nc3[nH]ncc32)c1OC.
What is the InChIKey of [4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is MORNKPPWUHBVDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18F3N3O5/c1-10-14-13-9-26-28-20(13)27-16(15(14)18(31-3)19(32-4)17(10)30-2)11-5-7-12(8-6-11)33-21(29)22(23,24)25/h5-9H,1-4H3,(H,26,27,28).
What are the key properties of [4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate?
[4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 461.40 g/mol, XLogP of 4.58, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68955433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).