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

C15H16N4O3 — CID 749095

IUPAC1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C15H16N4O3/c1-11-9-14(19(21)22)16-18(11)10-15(20)17-8-4-6-12-5-2-3-7-13(12)17/h2-3,5,7,9H,4,6,8,10H2,1H3
InChIKeyVHJZBFUFPQCVKN-UHFFFAOYSA-N
MW300.32 g/mol
LogP2.08
Rot. Bonds3

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

1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (PubChem CID 749095) has the molecular formula C15H16N4O3 and a molecular weight of 300.32 g/mol. Its IUPAC name is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.

Molecular Properties

Compound Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
PubChem CID749095
Molecular FormulaC15H16N4O3
Molecular Weight300.32 g/mol
Exact Mass300.12
IUPAC Name1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
SMILESCc1cc([N+](=O)[O-])nn1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C15H16N4O3/c1-11-9-14(19(21)22)16-18(11)10-15(20)17-8-4-6-12-5-2-3-7-13(12)17/h2-3,5,7,9H,4,6,8,10H2,1H3
InChIKeyVHJZBFUFPQCVKN-UHFFFAOYSA-N
XLogP2.08
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.32
LogP ≤ 52.08
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-benzyl-2-(5-methyl-3-nitro-1H-pyrazol-1-yl)acetamide
CID 1259173
2-(5-Methyl-3-nitro-pyrazol-1-yl)-N-(1-phenyl-ethyl)-acetamide
CID 2861112
2-({4-chloro-3-nitro-5-methyl-1H-pyrazol-1-yl}acetyl)-1,2,3,4-tetrahydroisoquinoline
CID 903464
1-(4-Benzylpiperazin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone
CID 671632
Quinoline, 1,2,3,4-tetrahydro-1-[2-(4-nitro-1H-pyrazol-1-yl)acetyl]-
CID 4916117
2-(4-chloro-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 749108
1-(3,4-dihydroquinolin-1(2H)-yl)-2-(3,5-dimethyl-4-nitro-1H-pyrazol-1-yl)ethanone
CID 749118
2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)-N-(2,5-dimethylphenyl)acetamide
CID 1259574
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
CID 1357309
2-(3,5-dimethyl-4-nitropyrazol-1-yl)-N-[(4-fluorophenyl)methyl]-N-methylacetamide
CID 2569967
1-[2-(4-bromo-5-methyl-3-nitro-1H-pyrazol-1-yl)propanoyl]-1,2,3,4-tetrahydroquinoline
CID 2980113

Frequently Asked Questions

What is the IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The IUPAC name of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone (CID 749095) is 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone.
What is the SMILES notation for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The canonical SMILES for 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone is Cc1cc([N+](=O)[O-])nn1CC(=O)N1CCCc2ccccc21.
What is the InChIKey of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
The InChIKey is VHJZBFUFPQCVKN-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N4O3/c1-11-9-14(19(21)22)16-18(11)10-15(20)17-8-4-6-12-5-2-3-7-13(12)17/h2-3,5,7,9H,4,6,8,10H2,1H3.
What are the key properties of 1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone?
1-(3,4-dihydro-2H-quinolin-1-yl)-2-(5-methyl-3-nitropyrazol-1-yl)ethanone has a molecular weight of 300.32 g/mol, XLogP of 2.08, 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-(5-methyl-3-nitropyrazol-1-yl)ethanone is sourced from PubChem (CID 749095), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).