[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone

C21H18N4O2S — CID 121198515

IUPAC[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
SMILESCn1cc(C2CN(C(=O)c3cc(-c4cccs4)on3)Cc3ccccc32)cn1
InChIInChI=1S/C21H18N4O2S/c1-24-11-15(10-22-24)17-13-25(12-14-5-2-3-6-16(14)17)21(26)18-9-19(27-23-18)20-7-4-8-28-20/h2-11,17H,12-13H2,1H3
InChIKeyFRWQPHFPKHLRAX-UHFFFAOYSA-N
MW390.47 g/mol
LogP3.92
Rot. Bonds3

About [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone

[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone (PubChem CID 121198515) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone.

Molecular Properties

Compound Name[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
PubChem CID121198515
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC Name[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone
SMILESCn1cc(C2CN(C(=O)c3cc(-c4cccs4)on3)Cc3ccccc32)cn1
InChIInChI=1S/C21H18N4O2S/c1-24-11-15(10-22-24)17-13-25(12-14-5-2-3-6-16(14)17)21(26)18-9-19(27-23-18)20-7-4-8-28-20/h2-11,17H,12-13H2,1H3
InChIKeyFRWQPHFPKHLRAX-UHFFFAOYSA-N
XLogP3.92
TPSA64.16 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-pyridin-4-yl-1,2-oxazol-3-yl)methanone
CID 171620961
[5-(6-methoxy-3-pyridinyl)-1,2-oxazol-3-yl]-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 171620958
4-(1-methylpyrazol-4-yl)-N-(thiophen-2-ylmethyl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 119105772
2-methyl-6-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carbonyl]pyridazin-3-one
CID 119105754
(2,4-dimethylphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198451
1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198457
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121198342
[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]-[3-(trifluoromethyl)phenyl]methanone
CID 121198340
[4-(1-methylpyrrol-3-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-pyridin-2-yl-1,2-oxazol-3-yl)methanone
CID 174244138
isoquinolin-1-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198520
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
CID 121198456

Frequently Asked Questions

What is the IUPAC name of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The IUPAC name of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone (CID 121198515) is [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone.
What is the SMILES notation for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The canonical SMILES for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone is Cn1cc(C2CN(C(=O)c3cc(-c4cccs4)on3)Cc3ccccc32)cn1.
What is the InChIKey of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
The InChIKey is FRWQPHFPKHLRAX-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18N4O2S/c1-24-11-15(10-22-24)17-13-25(12-14-5-2-3-6-16(14)17)21(26)18-9-19(27-23-18)20-7-4-8-28-20/h2-11,17H,12-13H2,1H3.
What are the key properties of [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone?
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone has a molecular weight of 390.47 g/mol, XLogP of 3.92, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-thiophen-2-yl-1,2-oxazol-3-yl)methanone is sourced from PubChem (CID 121198515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).