2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

C15H15ClN4O3 — CID 903464

IUPAC2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H15ClN4O3/c1-10-14(16)15(20(22)23)17-19(10)9-13(21)18-7-6-11-4-2-3-5-12(11)8-18/h2-5H,6-9H2,1H3
InChIKeyVHNMLBFJFLCLBW-UHFFFAOYSA-N
MW334.76 g/mol
LogP2.34
Rot. Bonds3

About 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone

2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (PubChem CID 903464) has the molecular formula C15H15ClN4O3 and a molecular weight of 334.76 g/mol. Its IUPAC name is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.

Molecular Properties

Compound Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
PubChem CID903464
Molecular FormulaC15H15ClN4O3
Molecular Weight334.76 g/mol
Exact Mass334.08
IUPAC Name2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
SMILESCc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc2C1
InChIInChI=1S/C15H15ClN4O3/c1-10-14(16)15(20(22)23)17-19(10)9-13(21)18-7-6-11-4-2-3-5-12(11)8-18/h2-5H,6-9H2,1H3
InChIKeyVHNMLBFJFLCLBW-UHFFFAOYSA-N
XLogP2.34
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.76
LogP ≤ 52.34
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

N-benzyl-N-methyl-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 671670
N-[(4-chlorophenyl)methyl]-2-(5-methyl-3-nitropyrazol-1-yl)acetamide
CID 749085
2-(4-chloro-3,5-dimethylpyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone
CID 5302443
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2-phenylethyl)butanamide
CID 16003819
1-(4-Benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 749095
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 749108
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1357309
N,N-dibenzyl-4-(4-chloro-5-methyl-3-nitropyrazol-1-yl)butanamide
CID 1961675
1-[2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroquinoline
CID 2980113
4-(4-chloro-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)butanamide
CID 12004760
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
CID 2162320

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The IUPAC name of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone (CID 903464) is 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone.
What is the SMILES notation for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The canonical SMILES for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is Cc1c(Cl)c([N+](=O)[O-])nn1CC(=O)N1CCc2ccccc2C1.
What is the InChIKey of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
The InChIKey is VHNMLBFJFLCLBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15ClN4O3/c1-10-14(16)15(20(22)23)17-19(10)9-13(21)18-7-6-11-4-2-3-5-12(11)8-18/h2-5H,6-9H2,1H3.
What are the key properties of 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone?
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone has a molecular weight of 334.76 g/mol, XLogP of 2.34, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-1H-isoquinolin-2-yl)ethanone is sourced from PubChem (CID 903464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).