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

C16H17BrN4O3 — CID 2980113

IUPAC2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C16H17BrN4O3/c1-10-14(17)15(21(23)24)18-20(10)11(2)16(22)19-9-5-7-12-6-3-4-8-13(12)19/h3-4,6,8,11H,5,7,9H2,1-2H3
InChIKeyLLKGMVMTRNLTOL-UHFFFAOYSA-N
MW393.24 g/mol
LogP3.40
Rot. Bonds3

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

2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (PubChem CID 2980113) has the molecular formula C16H17BrN4O3 and a molecular weight of 393.24 g/mol. Its IUPAC name is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.

Molecular Properties

Compound Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
PubChem CID2980113
Molecular FormulaC16H17BrN4O3
Molecular Weight393.24 g/mol
Exact Mass392.05
IUPAC Name2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one
SMILESCc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)N1CCCc2ccccc21
InChIInChI=1S/C16H17BrN4O3/c1-10-14(17)15(21(23)24)18-20(10)11(2)16(22)19-9-5-7-12-6-3-4-8-13(12)19/h3-4,6,8,11H,5,7,9H2,1-2H3
InChIKeyLLKGMVMTRNLTOL-UHFFFAOYSA-N
XLogP3.40
TPSA81.27 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.24
LogP ≤ 53.40
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)propan-1-one?
The IUPAC name of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one (CID 2980113) is 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one.
What is the SMILES notation for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The canonical SMILES for 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one is Cc1c(Br)c([N+](=O)[O-])nn1C(C)C(=O)N1CCCc2ccccc21.
What is the InChIKey of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
The InChIKey is LLKGMVMTRNLTOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17BrN4O3/c1-10-14(17)15(21(23)24)18-20(10)11(2)16(22)19-9-5-7-12-6-3-4-8-13(12)19/h3-4,6,8,11H,5,7,9H2,1-2H3.
What are the key properties of 2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one?
2-(4-bromo-5-methyl-3-nitropyrazol-1-yl)-1-(3,4-dihydro-2H-quinolin-1-yl)propan-1-one has a molecular weight of 393.24 g/mol, XLogP of 3.40, 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)propan-1-one is sourced from PubChem (CID 2980113), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).