1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid

C36H44BClF2N8O6 — CID 159368146

IUPAC1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid
SMILESCC1C(O)N(c2cc(C(C)(C)F)c(-c3ccccc3)nn2)C(=O)N1C.CC1C(O)N(c2cc(C(C)(C)F)c(Cl)nn2)C(=O)N1C.OB(O)c1ccccc1
InChIInChI=1S/C18H21FN4O2.C12H16ClFN4O2.C6H7BO2/c1-11-16(24)23(17(25)22(11)4)14-10-13(18(2,3)19)15(21-20-14)12-8-6-5-7-9-12;1-6-10(19)18(11(20)17(6)4)8-5-7(12(2,3)14)9(13)16-15-8;8-7(9)6-4-2-1-3-5-6/h5-11,16,24H,1-4H3;5-6,10,19H,1-4H3;1-5,8-9H
InChIKeyLJJUWJIITCAXED-UHFFFAOYSA-N
MW769.06 g/mol
LogP4.21
Rot. Bonds6

About 1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid

1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid (PubChem CID 159368146) has the molecular formula C36H44BClF2N8O6 and a molecular weight of 769.06 g/mol. Its IUPAC name is 1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid.

Molecular Properties

Compound Name1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid
PubChem CID159368146
Molecular FormulaC36H44BClF2N8O6
Molecular Weight769.06 g/mol
Exact Mass768.31
IUPAC Name1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid
SMILESCC1C(O)N(c2cc(C(C)(C)F)c(-c3ccccc3)nn2)C(=O)N1C.CC1C(O)N(c2cc(C(C)(C)F)c(Cl)nn2)C(=O)N1C.OB(O)c1ccccc1
InChIInChI=1S/C18H21FN4O2.C12H16ClFN4O2.C6H7BO2/c1-11-16(24)23(17(25)22(11)4)14-10-13(18(2,3)19)15(21-20-14)12-8-6-5-7-9-12;1-6-10(19)18(11(20)17(6)4)8-5-7(12(2,3)14)9(13)16-15-8;8-7(9)6-4-2-1-3-5-6/h5-11,16,24H,1-4H3;5-6,10,19H,1-4H3;1-5,8-9H
InChIKeyLJJUWJIITCAXED-UHFFFAOYSA-N
XLogP4.21
TPSA179.58 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500769.06
LogP ≤ 54.21
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid?
The IUPAC name of 1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid (CID 159368146) is 1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid.
What is the SMILES notation for 1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid?
The canonical SMILES for 1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid is CC1C(O)N(c2cc(C(C)(C)F)c(-c3ccccc3)nn2)C(=O)N1C.CC1C(O)N(c2cc(C(C)(C)F)c(Cl)nn2)C(=O)N1C.OB(O)c1ccccc1.
What is the InChIKey of 1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid?
The InChIKey is LJJUWJIITCAXED-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21FN4O2.C12H16ClFN4O2.C6H7BO2/c1-11-16(24)23(17(25)22(11)4)14-10-13(18(2,3)19)15(21-20-14)12-8-6-5-7-9-12;1-6-10(19)18(11(20)17(6)4)8-5-7(12(2,3)14)9(13)16-15-8;8-7(9)6-4-2-1-3-5-6/h5-11,16,24H,1-4H3;5-6,10,19H,1-4H3;1-5,8-9H.
What are the key properties of 1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid?
1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid has a molecular weight of 769.06 g/mol, XLogP of 4.21, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[6-chloro-5-(2-fluoropropan-2-yl)pyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;1-[5-(2-fluoropropan-2-yl)-6-phenylpyridazin-3-yl]-5-hydroxy-3,4-dimethylimidazolidin-2-one;phenylboronic acid is sourced from PubChem (CID 159368146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).