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

C14H14N4O3 — CID 2980507

IUPAC1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCc2ccccc2C1
InChIInChI=1S/C14H14N4O3/c19-14(10-17-9-13(7-15-17)18(20)21)16-6-5-11-3-1-2-4-12(11)8-16/h1-4,7,9H,5-6,8,10H2
InChIKeyGSKIGNVZHUYQIW-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.38
Rot. Bonds3

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

1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 2980507) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID2980507
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCc2ccccc2C1
InChIInChI=1S/C14H14N4O3/c19-14(10-17-9-13(7-15-17)18(20)21)16-6-5-11-3-1-2-4-12(11)8-16/h1-4,7,9H,5-6,8,10H2
InChIKeyGSKIGNVZHUYQIW-UHFFFAOYSA-N
XLogP1.38
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.29
LogP ≤ 51.38
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-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitropyrazol-1-yl)ethanone (CID 2980507) is 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitropyrazol-1-yl)ethanone is O=C(Cn1cc([N+](=O)[O-])cn1)N1CCc2ccccc2C1.
What is the InChIKey of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is GSKIGNVZHUYQIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-14(10-17-9-13(7-15-17)18(20)21)16-6-5-11-3-1-2-4-12(11)8-16/h1-4,7,9H,5-6,8,10H2.
What are the key properties of 1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitropyrazol-1-yl)ethanone?
1-(3,4-dihydro-1H-isoquinolin-2-yl)-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 286.29 g/mol, XLogP of 1.38, 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-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 2980507), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).