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

C19H22BrN3O2 — CID 59335963

IUPAC2-(4-bromobutyl)-5-(8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(C2=NN(CCCCBr)C(=O)C2(C)C)c2cccnc12
InChIInChI=1S/C19H22BrN3O2/c1-19(2)17(22-23(18(19)24)12-5-4-10-20)14-8-9-15(25-3)16-13(14)7-6-11-21-16/h6-9,11H,4-5,10,12H2,1-3H3
InChIKeyXRVLZMNNGHPTBS-UHFFFAOYSA-N
MW404.31 g/mol
LogP3.99
Rot. Bonds6

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

2-(4-bromobutyl)-5-(8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one (PubChem CID 59335963) has the molecular formula C19H22BrN3O2 and a molecular weight of 404.31 g/mol. Its IUPAC name is 2-(4-bromobutyl)-5-(8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromobutyl)-5-(8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one
PubChem CID59335963
Molecular FormulaC19H22BrN3O2
Molecular Weight404.31 g/mol
Exact Mass403.09
IUPAC Name2-(4-bromobutyl)-5-(8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one
SMILESCOc1ccc(C2=NN(CCCCBr)C(=O)C2(C)C)c2cccnc12
InChIInChI=1S/C19H22BrN3O2/c1-19(2)17(22-23(18(19)24)12-5-4-10-20)14-8-9-15(25-3)16-13(14)7-6-11-21-16/h6-9,11H,4-5,10,12H2,1-3H3
InChIKeyXRVLZMNNGHPTBS-UHFFFAOYSA-N
XLogP3.99
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.31
LogP ≤ 53.99
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-(8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one?
The IUPAC name of 2-(4-bromobutyl)-5-(8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one (CID 59335963) is 2-(4-bromobutyl)-5-(8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one.
What is the SMILES notation for 2-(4-bromobutyl)-5-(8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one?
The canonical SMILES for 2-(4-bromobutyl)-5-(8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one is COc1ccc(C2=NN(CCCCBr)C(=O)C2(C)C)c2cccnc12.
What is the InChIKey of 2-(4-bromobutyl)-5-(8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one?
The InChIKey is XRVLZMNNGHPTBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22BrN3O2/c1-19(2)17(22-23(18(19)24)12-5-4-10-20)14-8-9-15(25-3)16-13(14)7-6-11-21-16/h6-9,11H,4-5,10,12H2,1-3H3.
What are the key properties of 2-(4-bromobutyl)-5-(8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one?
2-(4-bromobutyl)-5-(8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one has a molecular weight of 404.31 g/mol, XLogP of 3.99, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-bromobutyl)-5-(8-methoxyquinolin-5-yl)-4,4-dimethylpyrazol-3-one is sourced from PubChem (CID 59335963), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).