3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

C22H23BF2N6O2 — CID 58228874

IUPAC3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1cc(-c2ccc3nnc(C(F)(F)c4cccc(B5OC(C)(C)C(C)(C)O5)c4)n3n2)cn1
InChIInChI=1S/C22H23BF2N6O2/c1-20(2)21(3,4)33-23(32-20)16-8-6-7-15(11-16)22(24,25)19-28-27-18-10-9-17(29-31(18)19)14-12-26-30(5)13-14/h6-13H,1-5H3
InChIKeyNZJAGYRODVNOIO-UHFFFAOYSA-N
MW452.27 g/mol
LogP2.96
Rot. Bonds4

About 3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 58228874) has the molecular formula C22H23BF2N6O2 and a molecular weight of 452.27 g/mol. Its IUPAC name is 3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID58228874
Molecular FormulaC22H23BF2N6O2
Molecular Weight452.27 g/mol
Exact Mass452.19
IUPAC Name3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESCn1cc(-c2ccc3nnc(C(F)(F)c4cccc(B5OC(C)(C)C(C)(C)O5)c4)n3n2)cn1
InChIInChI=1S/C22H23BF2N6O2/c1-20(2)21(3,4)33-23(32-20)16-8-6-7-15(11-16)22(24,25)19-28-27-18-10-9-17(29-31(18)19)14-12-26-30(5)13-14/h6-13H,1-5H3
InChIKeyNZJAGYRODVNOIO-UHFFFAOYSA-N
XLogP2.96
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.27
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 58228874) is 3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine is Cn1cc(-c2ccc3nnc(C(F)(F)c4cccc(B5OC(C)(C)C(C)(C)O5)c4)n3n2)cn1.
What is the InChIKey of 3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is NZJAGYRODVNOIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H23BF2N6O2/c1-20(2)21(3,4)33-23(32-20)16-8-6-7-15(11-16)22(24,25)19-28-27-18-10-9-17(29-31(18)19)14-12-26-30(5)13-14/h6-13H,1-5H3.
What are the key properties of 3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 452.27 g/mol, XLogP of 2.96, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[difluoro-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 58228874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).