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

C15H15BrN4O3 — CID 1357309

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C15H15BrN4O3/c1-10-14(16)15(20(22)23)17-19(10)9-13(21)18-8-4-6-11-5-2-3-7-12(11)18/h2-3,5,7H,4,6,8-9H2,1H3
InChIKeyIINBTNNKFAPBRB-UHFFFAOYSA-N
MW379.21 g/mol
LogP2.84
Rot. Bonds3

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (PubChem CID 1357309) has the molecular formula C15H15BrN4O3 and a molecular weight of 379.21 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
PubChem CID1357309
Molecular FormulaC15H15BrN4O3
Molecular Weight379.21 g/mol
Exact Mass378.03
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone
SMILESCc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCCc2ccccc21
InChIInChI=1S/C15H15BrN4O3/c1-10-14(16)15(20(22)23)17-19(10)9-13(21)18-8-4-6-11-5-2-3-7-12(11)18/h2-3,5,7H,4,6,8-9H2,1H3
InChIKeyIINBTNNKFAPBRB-UHFFFAOYSA-N
XLogP2.84
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.21
LogP ≤ 52.84
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 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone (CID 1357309) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is Cc1c(Br)c([N+](=O)[O-])nn1CC(=O)N1CCCc2ccccc21.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
The InChIKey is IINBTNNKFAPBRB-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15BrN4O3/c1-10-14(16)15(20(22)23)17-19(10)9-13(21)18-8-4-6-11-5-2-3-7-12(11)18/h2-3,5,7H,4,6,8-9H2,1H3.
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone has a molecular weight of 379.21 g/mol, XLogP of 2.84, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)ethanone is sourced from PubChem (CID 1357309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).