[7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate

C20H19F3N4O3 — CID 67426216

IUPAC[7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(Cn2nc(OC(=O)C(F)(F)F)c3c4c(cnc32)CC(N)CC4)cc1
InChIInChI=1S/C20H19F3N4O3/c1-29-14-5-2-11(3-6-14)10-27-17-16(18(26-27)30-19(28)20(21,22)23)15-7-4-13(24)8-12(15)9-25-17/h2-3,5-6,9,13H,4,7-8,10,24H2,1H3
InChIKeyFBPOOXAXVXPKKG-UHFFFAOYSA-N
MW420.39 g/mol
LogP2.77
Rot. Bonds4

About [7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate

[7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate (PubChem CID 67426216) has the molecular formula C20H19F3N4O3 and a molecular weight of 420.39 g/mol. Its IUPAC name is [7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate.

Molecular Properties

Compound Name[7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate
PubChem CID67426216
Molecular FormulaC20H19F3N4O3
Molecular Weight420.39 g/mol
Exact Mass420.14
IUPAC Name[7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate
SMILESCOc1ccc(Cn2nc(OC(=O)C(F)(F)F)c3c4c(cnc32)CC(N)CC4)cc1
InChIInChI=1S/C20H19F3N4O3/c1-29-14-5-2-11(3-6-14)10-27-17-16(18(26-27)30-19(28)20(21,22)23)15-7-4-13(24)8-12(15)9-25-17/h2-3,5-6,9,13H,4,7-8,10,24H2,1H3
InChIKeyFBPOOXAXVXPKKG-UHFFFAOYSA-N
XLogP2.77
TPSA92.26 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.39
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of [7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate?
The IUPAC name of [7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate (CID 67426216) is [7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate.
What is the SMILES notation for [7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate?
The canonical SMILES for [7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate is COc1ccc(Cn2nc(OC(=O)C(F)(F)F)c3c4c(cnc32)CC(N)CC4)cc1.
What is the InChIKey of [7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate?
The InChIKey is FBPOOXAXVXPKKG-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O3/c1-29-14-5-2-11(3-6-14)10-27-17-16(18(26-27)30-19(28)20(21,22)23)15-7-4-13(24)8-12(15)9-25-17/h2-3,5-6,9,13H,4,7-8,10,24H2,1H3.
What are the key properties of [7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate?
[7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate has a molecular weight of 420.39 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [7-amino-3-[(4-methoxyphenyl)methyl]-6,7,8,9-tetrahydropyrazolo[3,4-c]isoquinolin-1-yl] 2,2,2-trifluoroacetate is sourced from PubChem (CID 67426216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).