2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one

C19H25BrClN3O3 — CID 141311060

IUPAC2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one
SMILESCOc1ccc(CCNc2cnn(CCCCCBr)c(=O)c2Cl)cc1OC
InChIInChI=1S/C19H25BrClN3O3/c1-26-16-7-6-14(12-17(16)27-2)8-10-22-15-13-23-24(19(25)18(15)21)11-5-3-4-9-20/h6-7,12-13,22H,3-5,8-11H2,1-2H3
InChIKeySBNFVWAJTPQIFS-UHFFFAOYSA-N
MW458.78 g/mol
LogP4.13
Rot. Bonds11

About 2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one

2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one (PubChem CID 141311060) has the molecular formula C19H25BrClN3O3 and a molecular weight of 458.78 g/mol. Its IUPAC name is 2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one.

Molecular Properties

Compound Name2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one
PubChem CID141311060
Molecular FormulaC19H25BrClN3O3
Molecular Weight458.78 g/mol
Exact Mass457.08
IUPAC Name2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one
SMILESCOc1ccc(CCNc2cnn(CCCCCBr)c(=O)c2Cl)cc1OC
InChIInChI=1S/C19H25BrClN3O3/c1-26-16-7-6-14(12-17(16)27-2)8-10-22-15-13-23-24(19(25)18(15)21)11-5-3-4-9-20/h6-7,12-13,22H,3-5,8-11H2,1-2H3
InChIKeySBNFVWAJTPQIFS-UHFFFAOYSA-N
XLogP4.13
TPSA65.38 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.78
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one?
The IUPAC name of 2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one (CID 141311060) is 2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one.
What is the SMILES notation for 2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one?
The canonical SMILES for 2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one is COc1ccc(CCNc2cnn(CCCCCBr)c(=O)c2Cl)cc1OC.
What is the InChIKey of 2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one?
The InChIKey is SBNFVWAJTPQIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BrClN3O3/c1-26-16-7-6-14(12-17(16)27-2)8-10-22-15-13-23-24(19(25)18(15)21)11-5-3-4-9-20/h6-7,12-13,22H,3-5,8-11H2,1-2H3.
What are the key properties of 2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one?
2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one has a molecular weight of 458.78 g/mol, XLogP of 4.13, 11 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-bromopentyl)-4-chloro-5-[2-(3,4-dimethoxyphenyl)ethylamino]pyridazin-3-one is sourced from PubChem (CID 141311060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).