[4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate

C36H30F3N3O4 — CID 68953184

IUPAC[4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
SMILESCOC(c1cccc(C)c1)c1cc2c(-c3ccc(OC(=O)C(F)(F)F)cc3)nc3[nH]ncc3c2cc1C(OC)c1cccc(C)c1
InChIInChI=1S/C36H30F3N3O4/c1-20-7-5-9-23(15-20)32(44-3)28-17-26-27(18-29(28)33(45-4)24-10-6-8-21(2)16-24)31(41-34-30(26)19-40-42-34)22-11-13-25(14-12-22)46-35(43)36(37,38)39/h5-19,32-33H,1-4H3,(H,40,41,42)
InChIKeyUNZRGTLQHHTMLP-UHFFFAOYSA-N
MW625.65 g/mol
LogP8.33
Rot. Bonds8

About [4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate

[4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate (PubChem CID 68953184) has the molecular formula C36H30F3N3O4 and a molecular weight of 625.65 g/mol. Its IUPAC name is [4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
PubChem CID68953184
Molecular FormulaC36H30F3N3O4
Molecular Weight625.65 g/mol
Exact Mass625.22
IUPAC Name[4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
SMILESCOC(c1cccc(C)c1)c1cc2c(-c3ccc(OC(=O)C(F)(F)F)cc3)nc3[nH]ncc3c2cc1C(OC)c1cccc(C)c1
InChIInChI=1S/C36H30F3N3O4/c1-20-7-5-9-23(15-20)32(44-3)28-17-26-27(18-29(28)33(45-4)24-10-6-8-21(2)16-24)31(41-34-30(26)19-40-42-34)22-11-13-25(14-12-22)46-35(43)36(37,38)39/h5-19,32-33H,1-4H3,(H,40,41,42)
InChIKeyUNZRGTLQHHTMLP-UHFFFAOYSA-N
XLogP8.33
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500625.65
LogP ≤ 58.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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(1-methoxypiperidin-4-yl)-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
CID 68952388
[4-(6,7,8-trimethoxy-9-methyl-3H-pyrazolo[5,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate
CID 68955433
[4-[7-methoxy-1-methyl-8-(piperidin-4-ylmethoxy)-2H-pyrazolo[3,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate
CID 66889560
methyl 3-(dimethylamino)-2,2-dimethyl-3-(3-methylphenyl)propanoate
CID 116910352
[4-(6-carbamoyl-1H-pyrazolo[5,4-b]pyridin-4-yl)phenyl] acetate
CID 59805746
methyl 2-methyl-2-[1-(3-methylphenyl)ethylamino]propanoate
CID 43787172
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
(3-methylphenyl) 2,2,3,3,3-pentafluoropropanoate
CID 532724
[2,2,2-trifluoro-1-(3-methylphenyl)ethyl] trifluoromethanesulfonate
CID 133054197
dimethyl 2-(3-methylphenyl)propanedioate;ethane
CID 170957140
3,3,3-trifluoro-2-(3-methylphenyl)propanenitrile
CID 79560002

Frequently Asked Questions

What is the IUPAC name of [4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate (CID 68953184) is [4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate is COC(c1cccc(C)c1)c1cc2c(-c3ccc(OC(=O)C(F)(F)F)cc3)nc3[nH]ncc3c2cc1C(OC)c1cccc(C)c1.
What is the InChIKey of [4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate?
The InChIKey is UNZRGTLQHHTMLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H30F3N3O4/c1-20-7-5-9-23(15-20)32(44-3)28-17-26-27(18-29(28)33(45-4)24-10-6-8-21(2)16-24)31(41-34-30(26)19-40-42-34)22-11-13-25(14-12-22)46-35(43)36(37,38)39/h5-19,32-33H,1-4H3,(H,40,41,42).
What are the key properties of [4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate?
[4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate has a molecular weight of 625.65 g/mol, XLogP of 8.33, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[7,8-bis[methoxy-(3-methylphenyl)methyl]-3H-pyrazolo[5,4-c]isoquinolin-5-yl]phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 68953184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).