methyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate

C17H14BrClN2O3 — CID 171568680

IUPACmethyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(-c3cc(Cl)ccc3OCCBr)ccnn12
InChIInChI=1S/C17H14BrClN2O3/c1-23-17(22)15-4-3-14-12(6-8-20-21(14)15)13-10-11(19)2-5-16(13)24-9-7-18/h2-6,8,10H,7,9H2,1H3
InChIKeyYOXMGPUEJSRECH-UHFFFAOYSA-N
MW409.67 g/mol
LogP4.22
Rot. Bonds5

About methyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate

methyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate (PubChem CID 171568680) has the molecular formula C17H14BrClN2O3 and a molecular weight of 409.67 g/mol. Its IUPAC name is methyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate.

Molecular Properties

Compound Namemethyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate
PubChem CID171568680
Molecular FormulaC17H14BrClN2O3
Molecular Weight409.67 g/mol
Exact Mass407.99
IUPAC Namemethyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate
SMILESCOC(=O)c1ccc2c(-c3cc(Cl)ccc3OCCBr)ccnn12
InChIInChI=1S/C17H14BrClN2O3/c1-23-17(22)15-4-3-14-12(6-8-20-21(14)15)13-10-11(19)2-5-16(13)24-9-7-18/h2-6,8,10H,7,9H2,1H3
InChIKeyYOXMGPUEJSRECH-UHFFFAOYSA-N
XLogP4.22
TPSA52.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.67
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze methyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate with MolForge

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

Launch Full Analysis

Related Compounds

methyl 5-chloropyrrolo[1,2-b]pyridazine-7-carboxylate
CID 175697846
methyl 4-(2-bromoethoxy)-3-chlorobenzoate
CID 54595805
methyl 5-chloro-2-(2-chloroethoxy)benzoate
CID 66846837
methyl 5-chloro-1-methylindole-2-carboxylate
CID 4777715
methyl 2-butoxy-4-chlorobenzoate
CID 78846722
methyl 2-(2-aminoethoxy)-4-chlorobenzoate
CID 139394772
5-chloro-2-(4-methoxybutoxy)benzoic acid
CID 104646799
2-(2-acetamidoethoxy)-5-chlorobenzoic acid
CID 60676519
dimethyl 3-(5-chloro-2-pentoxyphenyl)-1-phenylpyrazole-4,5-dicarboxylate
CID 169389024
2-(3-acetamidopropoxy)-5-chlorobenzoic acid
CID 67057090
methyl 5-(5-chloro-2-methoxyphenyl)-1,3,4-oxadiazole-2-carboxylate
CID 112685401
5-chloro-2-(3,3-dimethylbutoxy)benzoic acid
CID 61379705

Frequently Asked Questions

What is the IUPAC name of methyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate?
The IUPAC name of methyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate (CID 171568680) is methyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate.
What is the SMILES notation for methyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate?
The canonical SMILES for methyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate is COC(=O)c1ccc2c(-c3cc(Cl)ccc3OCCBr)ccnn12.
What is the InChIKey of methyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate?
The InChIKey is YOXMGPUEJSRECH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClN2O3/c1-23-17(22)15-4-3-14-12(6-8-20-21(14)15)13-10-11(19)2-5-16(13)24-9-7-18/h2-6,8,10H,7,9H2,1H3.
What are the key properties of methyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate?
methyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate has a molecular weight of 409.67 g/mol, XLogP of 4.22, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[2-(2-bromoethoxy)-5-chlorophenyl]pyrrolo[1,2-b]pyridazine-7-carboxylate is sourced from PubChem (CID 171568680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).