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

C20H22BrN3O2 — CID 89065671

IUPAC2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4-methylidenepyrazol-3-one
SMILESC=C1C(=O)N(CCCCBr)N=C1c1ccc(OC)c2nc(CC)ccc12
InChIInChI=1S/C20H22BrN3O2/c1-4-14-7-8-16-15(9-10-17(26-3)19(16)22-14)18-13(2)20(25)24(23-18)12-6-5-11-21/h7-10H,2,4-6,11-12H2,1,3H3
InChIKeyZWMCPRDMQABKFH-UHFFFAOYSA-N
MW416.32 g/mol
LogP4.08
Rot. Bonds7

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

2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4-methylidenepyrazol-3-one (PubChem CID 89065671) has the molecular formula C20H22BrN3O2 and a molecular weight of 416.32 g/mol. Its IUPAC name is 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4-methylidenepyrazol-3-one.

Molecular Properties

Compound Name2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4-methylidenepyrazol-3-one
PubChem CID89065671
Molecular FormulaC20H22BrN3O2
Molecular Weight416.32 g/mol
Exact Mass415.09
IUPAC Name2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4-methylidenepyrazol-3-one
SMILESC=C1C(=O)N(CCCCBr)N=C1c1ccc(OC)c2nc(CC)ccc12
InChIInChI=1S/C20H22BrN3O2/c1-4-14-7-8-16-15(9-10-17(26-3)19(16)22-14)18-13(2)20(25)24(23-18)12-6-5-11-21/h7-10H,2,4-6,11-12H2,1,3H3
InChIKeyZWMCPRDMQABKFH-UHFFFAOYSA-N
XLogP4.08
TPSA54.79 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.32
LogP ≤ 54.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'ene_five_het_A(201)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', '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-methylidenepyrazol-3-one?
The IUPAC name of 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4-methylidenepyrazol-3-one (CID 89065671) is 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4-methylidenepyrazol-3-one.
What is the SMILES notation for 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4-methylidenepyrazol-3-one?
The canonical SMILES for 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4-methylidenepyrazol-3-one is C=C1C(=O)N(CCCCBr)N=C1c1ccc(OC)c2nc(CC)ccc12.
What is the InChIKey of 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4-methylidenepyrazol-3-one?
The InChIKey is ZWMCPRDMQABKFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22BrN3O2/c1-4-14-7-8-16-15(9-10-17(26-3)19(16)22-14)18-13(2)20(25)24(23-18)12-6-5-11-21/h7-10H,2,4-6,11-12H2,1,3H3.
What are the key properties of 2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4-methylidenepyrazol-3-one?
2-(4-bromobutyl)-5-(2-ethyl-8-methoxyquinolin-5-yl)-4-methylidenepyrazol-3-one has a molecular weight of 416.32 g/mol, XLogP of 4.08, 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-methylidenepyrazol-3-one is sourced from PubChem (CID 89065671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).