[4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate

C21H16F3N3O4 — CID 66890977

IUPAC[4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(OC)c2c(-c3ccc(OC(=O)C(F)(F)F)cc3)nc3n[nH]c(C)c3c2c1
InChIInChI=1S/C21H16F3N3O4/c1-10-16-14-8-13(29-2)9-15(30-3)17(14)18(25-19(16)27-26-10)11-4-6-12(7-5-11)31-20(28)21(22,23)24/h4-9H,1-3H3,(H,25,26,27)
InChIKeyHEJCTEAHGPNDTQ-UHFFFAOYSA-N
MW431.37 g/mol
LogP4.57
Rot. Bonds4

About [4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate

[4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate (PubChem CID 66890977) has the molecular formula C21H16F3N3O4 and a molecular weight of 431.37 g/mol. Its IUPAC name is [4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate
PubChem CID66890977
Molecular FormulaC21H16F3N3O4
Molecular Weight431.37 g/mol
Exact Mass431.11
IUPAC Name[4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate
SMILESCOc1cc(OC)c2c(-c3ccc(OC(=O)C(F)(F)F)cc3)nc3n[nH]c(C)c3c2c1
InChIInChI=1S/C21H16F3N3O4/c1-10-16-14-8-13(29-2)9-15(30-3)17(14)18(25-19(16)27-26-10)11-4-6-12(7-5-11)31-20(28)21(22,23)24/h4-9H,1-3H3,(H,25,26,27)
InChIKeyHEJCTEAHGPNDTQ-UHFFFAOYSA-N
XLogP4.57
TPSA86.33 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.37
LogP ≤ 54.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate?
The IUPAC name of [4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate (CID 66890977) is [4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate?
The canonical SMILES for [4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate is COc1cc(OC)c2c(-c3ccc(OC(=O)C(F)(F)F)cc3)nc3n[nH]c(C)c3c2c1.
What is the InChIKey of [4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate?
The InChIKey is HEJCTEAHGPNDTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16F3N3O4/c1-10-16-14-8-13(29-2)9-15(30-3)17(14)18(25-19(16)27-26-10)11-4-6-12(7-5-11)31-20(28)21(22,23)24/h4-9H,1-3H3,(H,25,26,27).
What are the key properties of [4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate?
[4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate has a molecular weight of 431.37 g/mol, XLogP of 4.57, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(6,8-dimethoxy-1-methyl-2H-pyrazolo[3,4-c]isoquinolin-5-yl)phenyl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 66890977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).