3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone

C26H25N3O2 — CID 3884650

IUPAC3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
SMILESCc1ccc(-n2nc(-c3ccc(C)o3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C26H25N3O2/c1-17-8-10-23(18(2)14-17)29-24(15-22(27-29)25-11-9-19(3)31-25)26(30)28-13-12-20-6-4-5-7-21(20)16-28/h4-11,14-15H,12-13,16H2,1-3H3
InChIKeyLTYKLKJPXKQOTM-UHFFFAOYSA-N
MW411.51 g/mol
LogP5.26
Rot. Bonds3

About 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone

3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone (PubChem CID 3884650) has the molecular formula C26H25N3O2 and a molecular weight of 411.51 g/mol. Its IUPAC name is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone.

Molecular Properties

Compound Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
PubChem CID3884650
Molecular FormulaC26H25N3O2
Molecular Weight411.51 g/mol
Exact Mass411.19
IUPAC Name3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
SMILESCc1ccc(-n2nc(-c3ccc(C)o3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1
InChIInChI=1S/C26H25N3O2/c1-17-8-10-23(18(2)14-17)29-24(15-22(27-29)25-11-9-19(3)31-25)26(30)28-13-12-20-6-4-5-7-21(20)16-28/h4-11,14-15H,12-13,16H2,1-3H3
InChIKeyLTYKLKJPXKQOTM-UHFFFAOYSA-N
XLogP5.26
TPSA51.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500411.51
LogP ≤ 55.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

3,4-dihydro-1H-isoquinolin-2-yl-[3-(2,4-dimethoxyphenyl)-1-(2,4-dimethylphenyl)pyrazol-5-yl]methanone
CID 5254172
[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]-(1,4-dioxa-8-azaspiro[4.5]decan-8-yl)methanone
CID 5018752
3,4-dihydro-1H-isoquinolin-2-yl-[1-(3-methylphenyl)-3-phenylpyrazol-5-yl]methanone
CID 42758347
[1-(2-chlorophenyl)-3-(3,4-dimethylphenyl)pyrazol-5-yl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 3403383
[3-(5-methylfuran-2-yl)-1-phenylpyrazol-5-yl]-(4-methylpiperidin-1-yl)methanone
CID 812317
N-[2-(3,4-dimethoxyphenyl)ethyl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide
CID 5137089
3-(5-methylfuran-2-yl)-1-phenylpyrazole-5-carboxylic acid
CID 812110
3,4-dihydro-1H-isoquinolin-2-yl-[1-(4-fluorophenyl)-3-(furan-2-yl)pyrazol-5-yl]methanone
CID 1053447
[3-(5-methylfuran-2-yl)-1-(3-nitrophenyl)pyrazol-5-yl]-[4-(2-methylphenyl)piperazin-1-yl]methanone
CID 3907303
N-[5-(diethylamino)pentan-2-yl]-1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazole-5-carboxamide
CID 5233969
(4-benzylpiperidin-1-yl)-[1-(2-chlorophenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone
CID 3683577
[1-(2,5-dimethylphenyl)-3-(furan-2-yl)pyrazol-5-yl]-piperidin-1-ylmethanone
CID 42762330

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?
The IUPAC name of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone (CID 3884650) is 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone.
What is the SMILES notation for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?
The canonical SMILES for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone is Cc1ccc(-n2nc(-c3ccc(C)o3)cc2C(=O)N2CCc3ccccc3C2)c(C)c1.
What is the InChIKey of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?
The InChIKey is LTYKLKJPXKQOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25N3O2/c1-17-8-10-23(18(2)14-17)29-24(15-22(27-29)25-11-9-19(3)31-25)26(30)28-13-12-20-6-4-5-7-21(20)16-28/h4-11,14-15H,12-13,16H2,1-3H3.
What are the key properties of 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone?
3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone has a molecular weight of 411.51 g/mol, XLogP of 5.26, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydro-1H-isoquinolin-2-yl-[1-(2,4-dimethylphenyl)-3-(5-methylfuran-2-yl)pyrazol-5-yl]methanone is sourced from PubChem (CID 3884650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).