3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

C23H24BrN3O — CID 171648473

IUPAC3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCc1c(C2CN(C(=O)CCc3ccc(Br)cc3)Cc3ccccc32)cnn1C
InChIInChI=1S/C23H24BrN3O/c1-16-21(13-25-26(16)2)22-15-27(14-18-5-3-4-6-20(18)22)23(28)12-9-17-7-10-19(24)11-8-17/h3-8,10-11,13,22H,9,12,14-15H2,1-2H3
InChIKeyAYRAFGOMJLVRSF-UHFFFAOYSA-N
MW438.37 g/mol
LogP4.60
Rot. Bonds4

About 3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one

3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (PubChem CID 171648473) has the molecular formula C23H24BrN3O and a molecular weight of 438.37 g/mol. Its IUPAC name is 3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.

Molecular Properties

Compound Name3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
PubChem CID171648473
Molecular FormulaC23H24BrN3O
Molecular Weight438.37 g/mol
Exact Mass437.11
IUPAC Name3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
SMILESCc1c(C2CN(C(=O)CCc3ccc(Br)cc3)Cc3ccccc32)cnn1C
InChIInChI=1S/C23H24BrN3O/c1-16-21(13-25-26(16)2)22-15-27(14-18-5-3-4-6-20(18)22)23(28)12-9-17-7-10-19(24)11-8-17/h3-8,10-11,13,22H,9,12,14-15H2,1-2H3
InChIKeyAYRAFGOMJLVRSF-UHFFFAOYSA-N
XLogP4.60
TPSA38.13 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.37
LogP ≤ 54.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]-(5-propyl-1,3,4-thiadiazol-2-yl)methanone
CID 171648833
4-(1,5-dimethylpyrazol-4-yl)-N-pentyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 171648474
2-cyclohexylethyl 4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 171648489
[1-(2,4-difluorophenyl)-5-methylpyrazol-3-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 177169460
[1-(2,4-difluorophenyl)-5-methyltriazol-4-yl]-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 177169465
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
1-[(4S)-4-phenyl-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one
CID 155141140
2-(3,4-dimethoxyphenyl)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 119105750
(5-bromo-2-chlorophenyl)-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]methanone
CID 121198416
2-(4-methylphenoxy)-1-[4-(1-methylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]ethanone
CID 121198470

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The IUPAC name of 3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one (CID 171648473) is 3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one.
What is the SMILES notation for 3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The canonical SMILES for 3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is Cc1c(C2CN(C(=O)CCc3ccc(Br)cc3)Cc3ccccc32)cnn1C.
What is the InChIKey of 3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
The InChIKey is AYRAFGOMJLVRSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H24BrN3O/c1-16-21(13-25-26(16)2)22-15-27(14-18-5-3-4-6-20(18)22)23(28)12-9-17-7-10-19(24)11-8-17/h3-8,10-11,13,22H,9,12,14-15H2,1-2H3.
What are the key properties of 3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one?
3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one has a molecular weight of 438.37 g/mol, XLogP of 4.60, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-bromophenyl)-1-[4-(1,5-dimethylpyrazol-4-yl)-3,4-dihydro-1H-isoquinolin-2-yl]propan-1-one is sourced from PubChem (CID 171648473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).