[[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate

C20H19F3N4O3 — CID 87395791

IUPAC[[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate
SMILESCOc1ccc(Cn2ncc3c4c(cnc32)CC(NOC(=O)C(F)(F)F)CC4)cc1
InChIInChI=1S/C20H19F3N4O3/c1-29-15-5-2-12(3-6-15)11-27-18-17(10-25-27)16-7-4-14(8-13(16)9-24-18)26-30-19(28)20(21,22)23/h2-3,5-6,9-10,14,26H,4,7-8,11H2,1H3
InChIKeyNOMGCCLANCRKOR-UHFFFAOYSA-N
MW420.39 g/mol
LogP2.96
Rot. Bonds5

About [[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate

[[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate (PubChem CID 87395791) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is [[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate
PubChem CID87395791
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name[[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate
SMILESCOc1ccc(Cn2ncc3c4c(cnc32)CC(NOC(=O)C(F)(F)F)CC4)cc1
InChIInChI=1S/C20H19F3N4O3/c1-29-15-5-2-12(3-6-15)11-27-18-17(10-25-27)16-7-4-14(8-13(16)9-24-18)26-30-19(28)20(21,22)23/h2-3,5-6,9-10,14,26H,4,7-8,11H2,1H3
InChIKeyNOMGCCLANCRKOR-UHFFFAOYSA-N
XLogP2.96
TPSA78.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate?
The IUPAC name of [[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate (CID 87395791) is [[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate.
What is the SMILES notation for [[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate?
The canonical SMILES for [[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate is COc1ccc(Cn2ncc3c4c(cnc32)CC(NOC(=O)C(F)(F)F)CC4)cc1.
What is the InChIKey of [[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate?
The InChIKey is NOMGCCLANCRKOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-29-15-5-2-12(3-6-15)11-27-18-17(10-25-27)16-7-4-14(8-13(16)9-24-18)26-30-19(28)20(21,22)23/h2-3,5-6,9-10,14,26H,4,7-8,11H2,1H3.
What are the key properties of [[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate?
[[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate has a molecular weight of 420.39 g/mol, XLogP of 2.96, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [[3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-yl]amino] 2,2,2-trifluoroacetate is sourced from PubChem (CID 87395791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).