5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one

C24H19F3N4O — CID 175844963

IUPAC5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESCn1cc(-c2cccc3c2CCN(Cc2ccc4ccccc4n2)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C24H19F3N4O/c1-30-14-20(22(29-30)24(25,26)27)17-6-4-7-19-18(17)11-12-31(23(19)32)13-16-10-9-15-5-2-3-8-21(15)28-16/h2-10,14H,11-13H2,1H3
InChIKeyQZSHDFJARQCEPT-UHFFFAOYSA-N
MW436.44 g/mol
LogP4.85
Rot. Bonds3

About 5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one

5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one (PubChem CID 175844963) has the molecular formula C24H19F3N4O and a molecular weight of 436.44 g/mol. Its IUPAC name is 5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one.

Molecular Properties

Compound Name5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
PubChem CID175844963
Molecular FormulaC24H19F3N4O
Molecular Weight436.44 g/mol
Exact Mass436.15
IUPAC Name5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one
SMILESCn1cc(-c2cccc3c2CCN(Cc2ccc4ccccc4n2)C3=O)c(C(F)(F)F)n1
InChIInChI=1S/C24H19F3N4O/c1-30-14-20(22(29-30)24(25,26)27)17-6-4-7-19-18(17)11-12-31(23(19)32)13-16-10-9-15-5-2-3-8-21(15)28-16/h2-10,14H,11-13H2,1H3
InChIKeyQZSHDFJARQCEPT-UHFFFAOYSA-N
XLogP4.85
TPSA51.02 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.44
LogP ≤ 54.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2-[(1-methyl-6-oxopiperidin-3-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 175844959
N-(1-acetylazetidin-3-yl)-6-methoxy-2-[5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-1-oxo-3,4-dihydroisoquinolin-2-yl]quinoline-8-carboxamide
CID 175792412
2-[6-methoxy-2-methyl-8-(4-methyl-3-oxopiperazin-1-yl)quinolin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 175792315
4-(2-methyl-1,3-thiazol-5-yl)-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149492
7-(4-methylphenyl)-4-(quinolin-2-ylmethyl)-2,3-dihydro-1,4-benzoxazepin-5-one
CID 71203069
7-[[tert-butyl(diphenyl)silyl]oxymethyl]-4-[(4-methyl-2-pyridinyl)methyl]-9-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2,3-dihydro-1,4-benzoxazepin-5-one
CID 164835560
4-[1-oxo-2-(2-quinolin-2-ylethyl)-3H-isoindol-4-yl]thiomorpholine-2,3-dione
CID 71152379
7-[(2-imino-3-methylimidazolidin-1-yl)methyl]-2-[(2Z,4E)-4-methoxy-2-(methylideneamino)hexa-2,4-dienyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167311215
7-isoquinolin-4-yl-2-(2-quinolin-2-ylethyl)-3H-isoindol-1-one
CID 71149889
2-(6-methyl-3,4-dihydro-2H-chromen-4-yl)-7-[(2-methylimidazol-1-yl)methyl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314275
7-(bromomethyl)-2-[(4S)-6-chloro-3,4-dihydro-2H-pyrano[2,3-b]pyridin-4-yl]-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 167314320
2-(8-ethoxy-6-ethyl-1,7-naphthyridin-4-yl)-7-(imidazol-1-ylmethyl)-5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-3,4-dihydroisoquinolin-1-one
CID 166118870

Frequently Asked Questions

What is the IUPAC name of 5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The IUPAC name of 5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one (CID 175844963) is 5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one.
What is the SMILES notation for 5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The canonical SMILES for 5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one is Cn1cc(-c2cccc3c2CCN(Cc2ccc4ccccc4n2)C3=O)c(C(F)(F)F)n1.
What is the InChIKey of 5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?
The InChIKey is QZSHDFJARQCEPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19F3N4O/c1-30-14-20(22(29-30)24(25,26)27)17-6-4-7-19-18(17)11-12-31(23(19)32)13-16-10-9-15-5-2-3-8-21(15)28-16/h2-10,14H,11-13H2,1H3.
What are the key properties of 5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one?
5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one has a molecular weight of 436.44 g/mol, XLogP of 4.85, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]-2-(quinolin-2-ylmethyl)-3,4-dihydroisoquinolin-1-one is sourced from PubChem (CID 175844963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).