2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

C16H17BrN4O3 — CID 2982218

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H17BrN4O3/c1-10-14(17)15(21(23)24)18-20(10)11(2)16(22)19-8-7-12-5-3-4-6-13(12)9-19/h3-6,11H,7-9H2,1-2H3
InChIKeyFRAXVDNLOKLWLX-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.01
Rot. Bonds3

About 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (PubChem CID 2982218) has the molecular formula C16H17BrN4O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
PubChem CID2982218
Molecular FormulaC16H17BrN4O3
Molecular Weight393.24 g/mol
Exact Mass392.05
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
SMILESCc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)N1CCc2ccccc2C1
InChIInChI=1S/C16H17BrN4O3/c1-10-14(17)15(21(23)24)18-20(10)11(2)16(22)19-8-7-12-5-3-4-6-13(12)9-19/h3-6,11H,7-9H2,1-2H3
InChIKeyFRAXVDNLOKLWLX-UHFFFAOYSA-N
XLogP3.01
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(2-nitro-3-pyridinyl)oxy]propan-1-one
CID 42915347
(2R)-2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-N-(2-ethylphenyl)propanamide
CID 7366781
[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl] 2-(3,5-dimethyl-4-nitropyrazol-1-yl)acetate
CID 7875344
2-[(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]isoindole-1,3-dione
CID 757446
(2S)-2-(4-bromophenyl)sulfanyl-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one
CID 7785377
1,4-bis(1,3-dihydroisoindol-2-yl)-2,3-dimethylbutane-1,4-dione
CID 119035210
2-[1-(3,4-dihydro-1H-isoquinolin-2-yl)-1-oxopropan-2-yl]-4-(2,5-dimethylphenyl)phthalazin-1-one
CID 17398447
2-amino-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-methylphenyl)ethanone;hydrochloride
CID 120666503
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,4-dimethylphenyl)sulfanylpropan-1-one
CID 4536131
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-pyridin-2-ylpiperazin-1-yl)propan-1-one
CID 8596893
2-bromo-1-(1,2,4,5-tetrahydro-3-benzazepin-3-yl)propan-1-one
CID 107905314
(2R)-1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[(5-methyl-1H-1,2,4-triazol-3-yl)sulfanyl]propan-1-one
CID 42092955

Frequently Asked Questions

What is the IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one (CID 2982218) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
The InChIKey is FRAXVDNLOKLWLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3/c1-10-14(17)15(21(23)24)18-20(10)11(2)16(22)19-8-7-12-5-3-4-6-13(12)9-19/h3-6,11H,7-9H2,1-2H3.
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one has a molecular weight of 393.24 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)propan-1-one is sourced from PubChem (CID 2982218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).