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

C14H14N4O3 — CID 4916117

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCCc2ccccc21
InChIInChI=1S/C14H14N4O3/c19-14(10-16-9-12(8-15-16)18(20)21)17-7-3-5-11-4-1-2-6-13(11)17/h1-2,4,6,8-9H,3,5,7,10H2
InChIKeyUKGIARYNPNSOFY-UHFFFAOYSA-N
MW286.29 g/mol
LogP1.77
Rot. Bonds3

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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone (PubChem CID 4916117) has the molecular formula C14H14N4O3 and a molecular weight of 286.29 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
PubChem CID4916117
Molecular FormulaC14H14N4O3
Molecular Weight286.29 g/mol
Exact Mass286.11
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone
SMILESO=C(Cn1cc([N+](=O)[O-])cn1)N1CCCc2ccccc21
InChIInChI=1S/C14H14N4O3/c19-14(10-16-9-12(8-15-16)18(20)21)17-7-3-5-11-4-1-2-6-13(11)17/h1-2,4,6,8-9H,3,5,7,10H2
InChIKeyUKGIARYNPNSOFY-UHFFFAOYSA-N
XLogP1.77
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 ≤ 51.77
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-({1-ethyl-4-nitro-1H-pyrazol-3-yl}carbonyl)-1,2,3,4-tetrahydroquinoline
CID 544950
2-[(4-nitro-1H-pyrazol-1-yl)acetyl]-1,2,3,4-tetrahydroisoquinoline
CID 2980507
(3,4-Dihydro-1H-isoquinolin-2-yl)-(2-ethyl-4-nitro-2H-pyrazol-3-yl)-methanone
CID 1084300
N-benzyl-2-(4-nitropyrazol-1-yl)acetamide
CID 2983141
N-benzyl-4-(4-nitro-1H-pyrazol-1-yl)butanamide
CID 4916308
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 749095
1-(3,4-dihydroquinolin-1(2H)-yl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)ethanone
CID 749118
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4,5,6,7-tetrahydroindazol-2-yl)ethanone
CID 5308006
4-(4-nitro-1H-pyrazol-1-yl)-N-(1-phenylethyl)butanamide
CID 5296242
1-[(3-nitro-1H-pyrazol-1-yl)acetyl]indoline
CID 1256836
N-[(2-Methyl-4-quinolinyl)methyl]-4-nitro-1H-pyrazole-1-acetamide
CID 1504615
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 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone (CID 4916117) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone is O=C(Cn1cc([N+](=O)[O-])cn1)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
The InChIKey is UKGIARYNPNSOFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4O3/c19-14(10-16-9-12(8-15-16)18(20)21)17-7-3-5-11-4-1-2-6-13(11)17/h1-2,4,6,8-9H,3,5,7,10H2.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone has a molecular weight of 286.29 g/mol, XLogP of 1.77, 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-2H-quinolin-1-yl)-2-(4-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 4916117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).