2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

C23H23F3N4O5 — CID 68981605

IUPAC2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1cc2c(cn1)CCc1c-2nn(CCCN)c1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O3.C2HF3O2/c1-28-18-6-3-2-5-14(18)17-11-16-13(12-23-17)7-8-15-19(16)24-25(10-4-9-22)20(15)21(26)27;3-2(4,5)1(6)7/h2-3,5-6,11-12H,4,7-10,22H2,1H3,(H,26,27);(H,6,7)
InChIKeyBXXJYFLCRKJSLP-UHFFFAOYSA-N
MW492.45 g/mol
LogP3.40
Rot. Bonds6

About 2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid

2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (PubChem CID 68981605) has the molecular formula C23H23F3N4O5 and a molecular weight of 492.45 g/mol. Its IUPAC name is 2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
PubChem CID68981605
Molecular FormulaC23H23F3N4O5
Molecular Weight492.45 g/mol
Exact Mass492.16
IUPAC Name2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
SMILESCOc1ccccc1-c1cc2c(cn1)CCc1c-2nn(CCCN)c1C(=O)O.O=C(O)C(F)(F)F
InChIInChI=1S/C21H22N4O3.C2HF3O2/c1-28-18-6-3-2-5-14(18)17-11-16-13(12-23-17)7-8-15-19(16)24-25(10-4-9-22)20(15)21(26)27;3-2(4,5)1(6)7/h2-3,5-6,11-12H,4,7-10,22H2,1H3,(H,26,27);(H,6,7)
InChIKeyBXXJYFLCRKJSLP-UHFFFAOYSA-N
XLogP3.40
TPSA140.56 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.45
LogP ≤ 53.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The IUPAC name of 2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid (CID 68981605) is 2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid.
What is the SMILES notation for 2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The canonical SMILES for 2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is COc1ccccc1-c1cc2c(cn1)CCc1c-2nn(CCCN)c1C(=O)O.O=C(O)C(F)(F)F.
What is the InChIKey of 2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
The InChIKey is BXXJYFLCRKJSLP-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H22N4O3.C2HF3O2/c1-28-18-6-3-2-5-14(18)17-11-16-13(12-23-17)7-8-15-19(16)24-25(10-4-9-22)20(15)21(26)27;3-2(4,5)1(6)7/h2-3,5-6,11-12H,4,7-10,22H2,1H3,(H,26,27);(H,6,7).
What are the key properties of 2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid?
2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid has a molecular weight of 492.45 g/mol, XLogP of 3.40, 6 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-aminopropyl)-8-(2-methoxyphenyl)-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 68981605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).