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

C16H18N4O3 — CID 2162320

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCc3ccccc3C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O3/c1-11-16(20(22)23)12(2)19(17-11)10-15(21)18-8-7-13-5-3-4-6-14(13)9-18/h3-6H,7-10H2,1-2H3
InChIKeyOYTZRLUOXFFKPF-UHFFFAOYSA-N
MW314.35 g/mol
LogP1.99
Rot. Bonds3

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone (PubChem CID 2162320) has the molecular formula C16H18N4O3 and a molecular weight of 314.35 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
PubChem CID2162320
Molecular FormulaC16H18N4O3
Molecular Weight314.35 g/mol
Exact Mass314.14
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone
SMILESCc1nn(CC(=O)N2CCc3ccccc3C2)c(C)c1[N+](=O)[O-]
InChIInChI=1S/C16H18N4O3/c1-11-16(20(22)23)12(2)19(17-11)10-15(21)18-8-7-13-5-3-4-6-14(13)9-18/h3-6H,7-10H2,1-2H3
InChIKeyOYTZRLUOXFFKPF-UHFFFAOYSA-N
XLogP1.99
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.35
LogP ≤ 51.99
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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Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone (CID 2162320) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone is Cc1nn(CC(=O)N2CCc3ccccc3C2)c(C)c1[N+](=O)[O-].
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
The InChIKey is OYTZRLUOXFFKPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N4O3/c1-11-16(20(22)23)12(2)19(17-11)10-15(21)18-8-7-13-5-3-4-6-14(13)9-18/h3-6H,7-10H2,1-2H3.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone has a molecular weight of 314.35 g/mol, XLogP of 1.99, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(3,5-dimethyl-4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 2162320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).