(2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate

C23H21F3N4O3 — CID 87643109

IUPAC(2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1c2c(nn1CCCNCc1ccccc1)-c1ccncc1CC2
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)22(32)33-21(31)20-18-8-7-16-14-28-11-9-17(16)19(18)29-30(20)12-4-10-27-13-15-5-2-1-3-6-15/h1-3,5-6,9,11,14,27H,4,7-8,10,12-13H2
InChIKeyLXIHLGVRSOHCCI-UHFFFAOYSA-N
MW458.44 g/mol
LogP3.47
Rot. Bonds7

About (2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate

(2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate (PubChem CID 87643109) has the molecular formula C23H21F3N4O3 and a molecular weight of 458.44 g/mol. Its IUPAC name is (2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate.

Molecular Properties

Compound Name(2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
PubChem CID87643109
Molecular FormulaC23H21F3N4O3
Molecular Weight458.44 g/mol
Exact Mass458.16
IUPAC Name(2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
SMILESO=C(OC(=O)C(F)(F)F)c1c2c(nn1CCCNCc1ccccc1)-c1ccncc1CC2
InChIInChI=1S/C23H21F3N4O3/c24-23(25,26)22(32)33-21(31)20-18-8-7-16-14-28-11-9-17(16)19(18)29-30(20)12-4-10-27-13-15-5-2-1-3-6-15/h1-3,5-6,9,11,14,27H,4,7-8,10,12-13H2
InChIKeyLXIHLGVRSOHCCI-UHFFFAOYSA-N
XLogP3.47
TPSA86.11 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.44
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

(2,2,2-trifluoroacetyl) 2-[3-(pentylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
CID 87272136
(2,2,2-trifluoroacetyl) 2-[3-[[(1R,2S)-2-phenylcyclopropyl]amino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
CID 87643642
(2,2,2-trifluoroacetyl) 2-[3-[3-(4-methylsulfonylphenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate
CID 87644317
2-[3-[2-(4-pyridin-3-ylphenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 68978889
acetic acid;2-[3-[(2-chlorophenyl)methylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
CID 91011076
2-[3-[2-(4-nitrophenyl)ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 68979203
2-[3-[2-[4-[3-(aminomethyl)phenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;2,2,2-trifluoroacetic acid
CID 68980234
acetic acid;2-[3-[2-[4-[(E)-2-phenylethenyl]phenyl]ethylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
CID 91349946
acetic acid;2-[3-[3-(3-chlorophenyl)propylamino]propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid
CID 91347109
tert-butyl N-[3-[3-[[(2S)-1-[(2-methylpropan-2-yl)oxycarbonylamino]-3-phenylpropan-2-yl]carbamoyl]-4,5-dihydropyrrolo[2,3-f]isoquinolin-1-yl]propyl]carbamate
CID 90881472
4-[[3-(3,4-dihydro-1H-isoquinolin-2-yl)propylamino]methyl]benzoic acid
CID 122030158
lithium;2-[3-(4-carbamoylpiperidin-1-yl)-2-hydroxypropyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylic acid;hydride
CID 173225261

Frequently Asked Questions

What is the IUPAC name of (2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
The IUPAC name of (2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate (CID 87643109) is (2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate.
What is the SMILES notation for (2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
The canonical SMILES for (2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate is O=C(OC(=O)C(F)(F)F)c1c2c(nn1CCCNCc1ccccc1)-c1ccncc1CC2.
What is the InChIKey of (2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
The InChIKey is LXIHLGVRSOHCCI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F3N4O3/c24-23(25,26)22(32)33-21(31)20-18-8-7-16-14-28-11-9-17(16)19(18)29-30(20)12-4-10-27-13-15-5-2-1-3-6-15/h1-3,5-6,9,11,14,27H,4,7-8,10,12-13H2.
What are the key properties of (2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate?
(2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate has a molecular weight of 458.44 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for (2,2,2-trifluoroacetyl) 2-[3-(benzylamino)propyl]-4,5-dihydropyrazolo[3,4-f]isoquinoline-3-carboxylate is sourced from PubChem (CID 87643109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).