[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone

C21H21N3OS — CID 121198510

IUPAC[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc1
InChIInChI=1S/C21H21N3OS/c1-23-12-17(11-22-23)20-14-24(13-16-5-3-4-6-19(16)20)21(25)15-7-9-18(26-2)10-8-15/h3-12,20H,13-14H2,1-2H3
InChIKeyZHIITBINQXANHN-UHFFFAOYSA-N
MW363.49 g/mol
LogP3.93
Rot. Bonds3

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

[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone (PubChem CID 121198510) has the molecular formula C21H21N3OS and a molecular weight of 363.49 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone
PubChem CID121198510
Molecular FormulaC21H21N3OS
Molecular Weight363.49 g/mol
Exact Mass363.14
IUPAC Name[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone
SMILESCSc1ccc(C(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc1
InChIInChI=1S/C21H21N3OS/c1-23-12-17(11-22-23)20-14-24(13-16-5-3-4-6-19(16)20)21(25)15-7-9-18(26-2)10-8-15/h3-12,20H,13-14H2,1-2H3
InChIKeyZHIITBINQXANHN-UHFFFAOYSA-N
XLogP3.93
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.49
LogP ≤ 53.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-phenoxyphenyl)methanone
CID 121198418
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 121198476
(2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198451
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 121198340
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
CID 121198456
(6-cyclopentyloxy-3-pyridinyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121023005
2-methyl-6-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridazin-3-one
CID 119105754
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121198342
isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198520
(5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198416
1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198457
1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-phenylpentane-1,5-dione
CID 121198360

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone?
The IUPAC name of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone (CID 121198510) is [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone is CSc1ccc(C(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)cc1.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone?
The InChIKey is ZHIITBINQXANHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H21N3OS/c1-23-12-17(11-22-23)20-14-24(13-16-5-3-4-6-19(16)20)21(25)15-7-9-18(26-2)10-8-15/h3-12,20H,13-14H2,1-2H3.
What are the key properties of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone?
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone has a molecular weight of 363.49 g/mol, XLogP of 3.93, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone is sourced from PubChem (CID 121198510), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).