(2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid

C24H23F3N4O3 — CID 167934343

IUPAC(2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1Cc2ccccc2CN1)N1CCn2nc(-c3ccccc3)cc2C1
InChIInChI=1S/C22H22N4O.C2HF3O2/c27-22(21-12-17-8-4-5-9-18(17)14-23-21)25-10-11-26-19(15-25)13-20(24-26)16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-9,13,21,23H,10-12,14-15H2;(H,6,7)/t21-;/m1./s1
InChIKeyAGMIFMWQFZNBJZ-ZMBIFBSDSA-N
MW472.47 g/mol
LogP3.24
Rot. Bonds2

About (2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid

(2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid (PubChem CID 167934343) has the molecular formula C24H23F3N4O3 and a molecular weight of 472.47 g/mol. Its IUPAC name is (2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid.

Molecular Properties

Compound Name(2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid
PubChem CID167934343
Molecular FormulaC24H23F3N4O3
Molecular Weight472.47 g/mol
Exact Mass472.17
IUPAC Name(2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid
SMILESO=C(O)C(F)(F)F.O=C([C@H]1Cc2ccccc2CN1)N1CCn2nc(-c3ccccc3)cc2C1
InChIInChI=1S/C22H22N4O.C2HF3O2/c27-22(21-12-17-8-4-5-9-18(17)14-23-21)25-10-11-26-19(15-25)13-20(24-26)16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-9,13,21,23H,10-12,14-15H2;(H,6,7)/t21-;/m1./s1
InChIKeyAGMIFMWQFZNBJZ-ZMBIFBSDSA-N
XLogP3.24
TPSA87.46 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid with MolForge

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Related Compounds

methyl 5-[(3R)-1,2,3,4-tetrahydroisoquinoline-3-carbonyl]-4,6,7,8-tetrahydropyrazolo[1,5-a][1,4]diazepine-2-carboxylate
CID 50953211
(4-methylpiperazin-1-yl)-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 4911281
1,2,3,4-tetrahydroisoquinoline-3-carboxamide;2,2,2-trifluoroacetic acid
CID 159156879
1,2,3,4-tetrahydroisoquinolin-3-yl-[4-(trifluoromethyl)piperidin-1-yl]methanone
CID 119280550
2-(4-fluorophenyl)-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazine-5-carboxylic acid
CID 118061988
azocan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 43211891
(4-benzhydrylpiperazin-1-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 59903373
azepan-1-yl(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone;hydrochloride
CID 119261624
piperazin-1-yl-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 93101281
(5,8-difluoro-3,4-dihydro-1H-isoquinolin-2-yl)-[(3S)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone
CID 146146589
phenyl-(2-pyridin-3-yl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)methanone
CID 155566645
[(3S,4R)-3,4-dihydroxypyrrolidin-1-yl]-(1,2,3,4-tetrahydroisoquinolin-3-yl)methanone
CID 107220658

Frequently Asked Questions

What is the IUPAC name of (2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid?
The IUPAC name of (2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid (CID 167934343) is (2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid.
What is the SMILES notation for (2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid?
The canonical SMILES for (2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid is O=C(O)C(F)(F)F.O=C([C@H]1Cc2ccccc2CN1)N1CCn2nc(-c3ccccc3)cc2C1.
What is the InChIKey of (2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid?
The InChIKey is AGMIFMWQFZNBJZ-ZMBIFBSDSA-N. The full InChI is InChI=1S/C22H22N4O.C2HF3O2/c27-22(21-12-17-8-4-5-9-18(17)14-23-21)25-10-11-26-19(15-25)13-20(24-26)16-6-2-1-3-7-16;3-2(4,5)1(6)7/h1-9,13,21,23H,10-12,14-15H2;(H,6,7)/t21-;/m1./s1.
What are the key properties of (2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid?
(2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid has a molecular weight of 472.47 g/mol, XLogP of 3.24, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2-phenyl-6,7-dihydro-4H-pyrazolo[1,5-a]pyrazin-5-yl)-[(3R)-1,2,3,4-tetrahydroisoquinolin-3-yl]methanone;2,2,2-trifluoroacetic acid is sourced from PubChem (CID 167934343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).