(2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone

C16H16F3N3O — CID 124737196

IUPAC(2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone
SMILESCn1nccc1C(=O)N1CCc2ccccc2[C@]1(C)C(F)(F)F
InChIInChI=1S/C16H16F3N3O/c1-15(16(17,18)19)12-6-4-3-5-11(12)8-10-22(15)14(23)13-7-9-20-21(13)2/h3-7,9H,8,10H2,1-2H3/t15-/m1/s1
InChIKeyPPQOSFMFQVGYRE-OAHLLOKOSA-N
MW323.32 g/mol
LogP2.90
Rot. Bonds1

About (2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone

(2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone (PubChem CID 124737196) has the molecular formula C16H16F3N3O and a molecular weight of 323.32 g/mol. Its IUPAC name is (2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone
PubChem CID124737196
Molecular FormulaC16H16F3N3O
Molecular Weight323.32 g/mol
Exact Mass323.12
IUPAC Name(2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone
SMILESCn1nccc1C(=O)N1CCc2ccccc2[C@]1(C)C(F)(F)F
InChIInChI=1S/C16H16F3N3O/c1-15(16(17,18)19)12-6-4-3-5-11(12)8-10-22(15)14(23)13-7-9-20-21(13)2/h3-7,9H,8,10H2,1-2H3/t15-/m1/s1
InChIKeyPPQOSFMFQVGYRE-OAHLLOKOSA-N
XLogP2.90
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.32
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]-2-(tetrazol-1-yl)ethanone
CID 124853377
1-(2-methylpyrazole-3-carbonyl)-3,4-dihydro-2H-1-benzazepin-5-one
CID 114336551
(2-methylpyrazol-3-yl)-(1'-methylspiro[3,5-dihydro-1,4-benzoxazepine-2,4'-piperidine]-4-yl)methanone
CID 91919632
1-[(2-methylpyrazol-3-yl)sulfonylamino]-2,3-dihydroindene-1-carboxylic acid
CID 167849495
1-[4-(2-methylpyrazole-3-carbonyl)piperazin-1-yl]ethanone
CID 110467110
[(5Z)-5-hydroxyimino-3,4-dihydro-2H-1-benzazepin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 114337042
(2-methylpyrazol-3-yl)-(4-phenylpiperazin-1-yl)methanone
CID 1219801
[4-(2-chlorophenyl)piperazin-1-yl]-(2-methylpyrazol-3-yl)methanone
CID 6468388
2-(2-methylpyrazole-3-carbonyl)-1,3-dihydroisoindole-5-carboxylic acid
CID 103997138
1-(2-methylpyrazole-3-carbonyl)-4-phenylpiperidine-4-carbonitrile
CID 74239752
1'-(2-methylpyrazole-3-carbonyl)-2'-(1-methylpyrazol-4-yl)spiro[1H-indole-3,3'-pyrrolidine]-2-one
CID 166613772
1'-(2-methylpyrazole-3-carbonyl)-2-propan-2-ylspiro[1,5-dihydro-2-benzazepine-4,4'-piperidine]-3-one
CID 131682677

Frequently Asked Questions

What is the IUPAC name of (2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone?
The IUPAC name of (2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone (CID 124737196) is (2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone.
What is the SMILES notation for (2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone?
The canonical SMILES for (2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone is Cn1nccc1C(=O)N1CCc2ccccc2[C@]1(C)C(F)(F)F.
What is the InChIKey of (2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone?
The InChIKey is PPQOSFMFQVGYRE-OAHLLOKOSA-N. The full InChI is InChI=1S/C16H16F3N3O/c1-15(16(17,18)19)12-6-4-3-5-11(12)8-10-22(15)14(23)13-7-9-20-21(13)2/h3-7,9H,8,10H2,1-2H3/t15-/m1/s1.
What are the key properties of (2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone?
(2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone has a molecular weight of 323.32 g/mol, XLogP of 2.90, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methylpyrazol-3-yl)-[(1R)-1-methyl-1-(trifluoromethyl)-3,4-dihydroisoquinolin-2-yl]methanone is sourced from PubChem (CID 124737196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).