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

C21H20BrN3O2 — CID 121198355

IUPAC(2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)c1
InChIInChI=1S/C21H20BrN3O2/c1-24-11-15(10-23-24)19-13-25(12-14-5-3-4-6-17(14)19)21(26)18-9-16(27-2)7-8-20(18)22/h3-11,19H,12-13H2,1-2H3
InChIKeyDYGHHLVYNAHBAW-UHFFFAOYSA-N
MW426.31 g/mol
LogP3.98
Rot. Bonds3

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

(2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (PubChem CID 121198355) has the molecular formula C21H20BrN3O2 and a molecular weight of 426.31 g/mol. Its IUPAC name is (2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.

Molecular Properties

Compound Name(2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
PubChem CID121198355
Molecular FormulaC21H20BrN3O2
Molecular Weight426.31 g/mol
Exact Mass425.07
IUPAC Name(2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
SMILESCOc1ccc(Br)c(C(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)c1
InChIInChI=1S/C21H20BrN3O2/c1-24-11-15(10-23-24)19-13-25(12-14-5-3-4-6-17(14)19)21(26)18-9-16(27-2)7-8-20(18)22/h3-11,19H,12-13H2,1-2H3
InChIKeyDYGHHLVYNAHBAW-UHFFFAOYSA-N
XLogP3.98
TPSA47.36 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.31
LogP ≤ 53.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze (2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198416
(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]-(4-phenoxyphenyl)methanone
CID 121198418
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-[2-(trifluoromethyl)phenyl]methanone
CID 121198342
N-[2-(4-methoxyphenyl)ethyl]-4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 121198622
1H-indol-3-yl-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198457
methyl 5-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-5-oxopentanoate
CID 121198537
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(3,4,5-triethoxyphenyl)methanone
CID 121198456
2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 119105750
[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(4-methylsulfanylphenyl)methanone
CID 121198510
2-(4-methylphenoxy)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198470
[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

Frequently Asked Questions

What is the IUPAC name of (2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The IUPAC name of (2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone (CID 121198355) is (2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone.
What is the SMILES notation for (2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The canonical SMILES for (2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is COc1ccc(Br)c(C(=O)N2Cc3ccccc3C(c3cnn(C)c3)C2)c1.
What is the InChIKey of (2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
The InChIKey is DYGHHLVYNAHBAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H20BrN3O2/c1-24-11-15(10-23-24)19-13-25(12-14-5-3-4-6-17(14)19)21(26)18-9-16(27-2)7-8-20(18)22/h3-11,19H,12-13H2,1-2H3.
What are the key properties of (2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone?
(2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone has a molecular weight of 426.31 g/mol, XLogP of 3.98, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-bromo-5-methoxyphenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone is sourced from PubChem (CID 121198355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).