methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate

C13H13BrN2O2 — CID 46830741

IUPACmethyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate
SMILESCOC(=O)C1=C(C)NN=C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O2/c1-8-12(13(17)18-2)11(7-15-16-8)9-3-5-10(14)6-4-9/h3-7,11,16H,1-2H3/t11-/m0/s1
InChIKeyIMVUGDKAMGDXEU-NSHDSACASA-N
MW309.16 g/mol
LogP2.57
Rot. Bonds2

About methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate

methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate (PubChem CID 46830741) has the molecular formula C13H13BrN2O2 and a molecular weight of 309.16 g/mol. Its IUPAC name is methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate.

Molecular Properties

Compound Namemethyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate
PubChem CID46830741
Molecular FormulaC13H13BrN2O2
Molecular Weight309.16 g/mol
Exact Mass308.02
IUPAC Namemethyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate
SMILESCOC(=O)C1=C(C)NN=C[C@H]1c1ccc(Br)cc1
InChIInChI=1S/C13H13BrN2O2/c1-8-12(13(17)18-2)11(7-15-16-8)9-3-5-10(14)6-4-9/h3-7,11,16H,1-2H3/t11-/m0/s1
InChIKeyIMVUGDKAMGDXEU-NSHDSACASA-N
XLogP2.57
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.16
LogP ≤ 52.57
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate 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 methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate?
The IUPAC name of methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate (CID 46830741) is methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate.
What is the SMILES notation for methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate?
The canonical SMILES for methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate is COC(=O)C1=C(C)NN=C[C@H]1c1ccc(Br)cc1.
What is the InChIKey of methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate?
The InChIKey is IMVUGDKAMGDXEU-NSHDSACASA-N. The full InChI is InChI=1S/C13H13BrN2O2/c1-8-12(13(17)18-2)11(7-15-16-8)9-3-5-10(14)6-4-9/h3-7,11,16H,1-2H3/t11-/m0/s1.
What are the key properties of methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate?
methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate has a molecular weight of 309.16 g/mol, XLogP of 2.57, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (4S)-4-(4-bromophenyl)-6-methyl-1,4-dihydropyridazine-5-carboxylate is sourced from PubChem (CID 46830741), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).