2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

C21H19F2N3O — CID 121198507

IUPAC2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCn1cc(C2CN(C(=O)Cc3ccc(F)cc3F)Cc3ccccc32)cn1
InChIInChI=1S/C21H19F2N3O/c1-25-11-16(10-24-25)19-13-26(12-15-4-2-3-5-18(15)19)21(27)8-14-6-7-17(22)9-20(14)23/h2-7,9-11,19H,8,12-13H2,1H3
InChIKeyIPDLHUFVIBCNSD-UHFFFAOYSA-N
MW367.40 g/mol
LogP3.42
Rot. Bonds3

About 2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone

2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (PubChem CID 121198507) has the molecular formula C21H19F2N3O and a molecular weight of 367.40 g/mol. Its IUPAC name is 2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.

Molecular Properties

Compound Name2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
PubChem CID121198507
Molecular FormulaC21H19F2N3O
Molecular Weight367.40 g/mol
Exact Mass367.15
IUPAC Name2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
SMILESCn1cc(C2CN(C(=O)Cc3ccc(F)cc3F)Cc3ccccc32)cn1
InChIInChI=1S/C21H19F2N3O/c1-25-11-16(10-24-25)19-13-26(12-15-4-2-3-5-18(15)19)21(27)8-14-6-7-17(22)9-20(14)23/h2-7,9-11,19H,8,12-13H2,1H3
InChIKeyIPDLHUFVIBCNSD-UHFFFAOYSA-N
XLogP3.42
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.40
LogP ≤ 53.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-naphthalen-1-ylethanone
CID 121198460
2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 119105750
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]pent-4-en-1-one
CID 121198275
methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate
CID 121198537
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione
CID 121198360
2-(4-methylphenoxy)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198470
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121198340
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-phenylphenoxy)ethanone
CID 121198404
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone
CID 121198510
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-2-(4-propan-2-ylphenoxy)ethanone
CID 121198347
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121198342
(2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198451

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The IUPAC name of 2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone (CID 121198507) is 2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone.
What is the SMILES notation for 2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The canonical SMILES for 2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is Cn1cc(C2CN(C(=O)Cc3ccc(F)cc3F)Cc3ccccc32)cn1.
What is the InChIKey of 2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
The InChIKey is IPDLHUFVIBCNSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19F2N3O/c1-25-11-16(10-24-25)19-13-26(12-15-4-2-3-5-18(15)19)21(27)8-14-6-7-17(22)9-20(14)23/h2-7,9-11,19H,8,12-13H2,1H3.
What are the key properties of 2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone?
2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone has a molecular weight of 367.40 g/mol, XLogP of 3.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-difluorophenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone is sourced from PubChem (CID 121198507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).