3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid

C20H21F3N4O3 — CID 67426214

IUPAC3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2ncc3c4c(cnc32)CC(N)CC4)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N4O.C2HF3O2/c1-23-15-5-2-12(3-6-15)11-22-18-17(10-21-22)16-7-4-14(19)8-13(16)9-20-18;3-2(4,5)1(6)7/h2-3,5-6,9-10,14H,4,7-8,11,19H2,1H3;(H,6,7)
InChIKeyWRGDLERDUWGFMP-UHFFFAOYSA-N
MW422.41 g/mol
LogP2.94
Rot. Bonds3

About 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid

3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid (PubChem CID 67426214) has the molecular formula C20H21F3N4O3 and a molecular weight of 422.41 g/mol. Its IUPAC name is 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid
PubChem CID67426214
Molecular FormulaC20H21F3N4O3
Molecular Weight422.41 g/mol
Exact Mass422.16
IUPAC Name3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid
SMILESCOc1ccc(Cn2ncc3c4c(cnc32)CC(N)CC4)cc1.O=C(O)C(F)(F)F
InChIInChI=1S/C18H20N4O.C2HF3O2/c1-23-15-5-2-12(3-6-15)11-22-18-17(10-21-22)16-7-4-14(19)8-13(16)9-20-18;3-2(4,5)1(6)7/h2-3,5-6,9-10,14H,4,7-8,11,19H2,1H3;(H,6,7)
InChIKeyWRGDLERDUWGFMP-UHFFFAOYSA-N
XLogP2.94
TPSA103.26 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.41
LogP ≤ 52.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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-amine;2,2,2-trifluoroacetic acid?
The IUPAC name of 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid (CID 67426214) is 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid?
The canonical SMILES for 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid is COc1ccc(Cn2ncc3c4c(cnc32)CC(N)CC4)cc1.O=C(O)C(F)(F)F.
What is the InChIKey of 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid?
The InChIKey is WRGDLERDUWGFMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20N4O.C2HF3O2/c1-23-15-5-2-12(3-6-15)11-22-18-17(10-21-22)16-7-4-14(19)8-13(16)9-20-18;3-2(4,5)1(6)7/h2-3,5-6,9-10,14H,4,7-8,11,19H2,1H3;(H,6,7).
What are the key properties of 3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid?
3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-7-amine;2,2,2-trifluoroacetic acid has a molecular weight of 422.41 g/mol, XLogP of 2.94, 3 rotatable bonds, 2 hydrogen bond donors, and 6 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-amine;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 67426214), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).