2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one

C21H26BrN3O2 — CID 59335922

IUPAC2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one
SMILESCCc1ccc2c(C3=NN(CCCCBr)C(=O)C3(C)C)ccc(OC)c2n1
InChIInChI=1S/C21H26BrN3O2/c1-5-14-8-9-15-16(10-11-17(27-4)18(15)23-14)19-21(2,3)20(26)25(24-19)13-7-6-12-22/h8-11H,5-7,12-13H2,1-4H3
InChIKeyJZGNZWWZWMTKCO-UHFFFAOYSA-N
MW432.36 g/mol
LogP4.55
Rot. Bonds7

About 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one

2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one (PubChem CID 59335922) has the molecular formula C21H26BrN3O2 and a molecular weight of 432.36 g/mol. Its IUPAC name is 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one
PubChem CID59335922
Molecular FormulaC21H26BrN3O2
Molecular Weight432.36 g/mol
Exact Mass431.12
IUPAC Name2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one
SMILESCCc1ccc2c(C3=NN(CCCCBr)C(=O)C3(C)C)ccc(OC)c2n1
InChIInChI=1S/C21H26BrN3O2/c1-5-14-8-9-15-16(10-11-17(27-4)18(15)23-14)19-21(2,3)20(26)25(24-19)13-7-6-12-22/h8-11H,5-7,12-13H2,1-4H3
InChIKeyJZGNZWWZWMTKCO-UHFFFAOYSA-N
XLogP4.55
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.36
LogP ≤ 54.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one?
The IUPAC name of 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one (CID 59335922) is 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one.
What is the SMILES notation for 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one?
The canonical SMILES for 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one is CCc1ccc2c(C3=NN(CCCCBr)C(=O)C3(C)C)ccc(OC)c2n1.
What is the InChIKey of 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one?
The InChIKey is JZGNZWWZWMTKCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26BrN3O2/c1-5-14-8-9-15-16(10-11-17(27-4)18(15)23-14)19-21(2,3)20(26)25(24-19)13-7-6-12-22/h8-11H,5-7,12-13H2,1-4H3.
What are the key properties of 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one?
2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one has a molecular weight of 432.36 g/mol, XLogP of 4.55, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one is sourced from PubChem (CID 59335922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).