1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate

C48H60BBrN8O8 — CID 158785814

IUPAC1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc(CC(=O)Cc3ccccn3)nn2)C1.O=C(Cc1ccccn1)Cc1ccc(Br)nn1
InChIInChI=1S/C21H24N4O3.C15H26BNO4.C12H10BrN3O/c1-21(2,3)28-20(27)25-11-9-15(14-25)19-8-7-17(23-24-19)13-18(26)12-16-6-4-5-10-22-16;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;13-12-5-4-10(15-16-12)8-11(17)7-9-3-1-2-6-14-9/h4-10H,11-14H2,1-3H3;8H,9-10H2,1-7H3;1-6H,7-8H2
InChIKeyIRRBOMGSXVAVET-UHFFFAOYSA-N
MW967.77 g/mol
LogP7.64
Rot. Bonds10

About 1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate

1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate (PubChem CID 158785814) has the molecular formula C48H60BBrN8O8 and a molecular weight of 967.77 g/mol. Its IUPAC name is 1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate.

Molecular Properties

Compound Name1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
PubChem CID158785814
Molecular FormulaC48H60BBrN8O8
Molecular Weight967.77 g/mol
Exact Mass966.38
IUPAC Name1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate
SMILESCC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc(CC(=O)Cc3ccccn3)nn2)C1.O=C(Cc1ccccn1)Cc1ccc(Br)nn1
InChIInChI=1S/C21H24N4O3.C15H26BNO4.C12H10BrN3O/c1-21(2,3)28-20(27)25-11-9-15(14-25)19-8-7-17(23-24-19)13-18(26)12-16-6-4-5-10-22-16;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;13-12-5-4-10(15-16-12)8-11(17)7-9-3-1-2-6-14-9/h4-10H,11-14H2,1-3H3;8H,9-10H2,1-7H3;1-6H,7-8H2
InChIKeyIRRBOMGSXVAVET-UHFFFAOYSA-N
XLogP7.64
TPSA189.02 Ų
H-Bond Donors
H-Bond Acceptors14
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500967.77
LogP ≤ 57.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

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

Analyze 1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-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

tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;tert-butyl (3S)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate
CID 157204922
Tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate;carbanide;methanol;molecular hydrogen;palladium
CID 159910633
acetic acid;bis(tert-butyl (3R)-3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]pyrrolidine-1-carboxylate)
CID 160831606

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The IUPAC name of 1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate (CID 158785814) is 1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate.
What is the SMILES notation for 1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The canonical SMILES for 1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate is CC(C)(C)OC(=O)N1CC=C(B2OC(C)(C)C(C)(C)O2)C1.CC(C)(C)OC(=O)N1CC=C(c2ccc(CC(=O)Cc3ccccn3)nn2)C1.O=C(Cc1ccccn1)Cc1ccc(Br)nn1.
What is the InChIKey of 1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
The InChIKey is IRRBOMGSXVAVET-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O3.C15H26BNO4.C12H10BrN3O/c1-21(2,3)28-20(27)25-11-9-15(14-25)19-8-7-17(23-24-19)13-18(26)12-16-6-4-5-10-22-16;1-13(2,3)19-12(18)17-9-8-11(10-17)16-20-14(4,5)15(6,7)21-16;13-12-5-4-10(15-16-12)8-11(17)7-9-3-1-2-6-14-9/h4-10H,11-14H2,1-3H3;8H,9-10H2,1-7H3;1-6H,7-8H2.
What are the key properties of 1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate?
1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate has a molecular weight of 967.77 g/mol, XLogP of 7.64, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromopyridazin-3-yl)-3-pyridin-2-ylpropan-2-one;tert-butyl 3-[6-(2-oxo-3-pyridin-2-ylpropyl)pyridazin-3-yl]-2,5-dihydropyrrole-1-carboxylate;tert-butyl 3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-2,5-dihydropyrrole-1-carboxylate is sourced from PubChem (CID 158785814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).