3-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

C21H19BF2N6O2 — CID 89121747

IUPAC3-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC=C1OB(c2cccc(C(F)(F)c3nnc4ccc(-c5cnn(C)c5)nn34)c2)OC1(C)C
InChIInChI=1S/C21H19BF2N6O2/c1-13-20(2,3)32-22(31-13)16-7-5-6-15(10-16)21(23,24)19-27-26-18-9-8-17(28-30(18)19)14-11-25-29(4)12-14/h5-12H,1H2,2-4H3
InChIKeyFMQXSSLYBHWOTE-UHFFFAOYSA-N
MW436.23 g/mol
LogP2.70
Rot. Bonds4

About 3-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine

3-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine (PubChem CID 89121747) has the molecular formula C21H19BF2N6O2 and a molecular weight of 436.23 g/mol. Its IUPAC name is 3-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine.

Molecular Properties

Compound Name3-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
PubChem CID89121747
Molecular FormulaC21H19BF2N6O2
Molecular Weight436.23 g/mol
Exact Mass436.16
IUPAC Name3-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine
SMILESC=C1OB(c2cccc(C(F)(F)c3nnc4ccc(-c5cnn(C)c5)nn34)c2)OC1(C)C
InChIInChI=1S/C21H19BF2N6O2/c1-13-20(2,3)32-22(31-13)16-7-5-6-15(10-16)21(23,24)19-27-26-18-9-8-17(28-30(18)19)14-11-25-29(4)12-14/h5-12H,1H2,2-4H3
InChIKeyFMQXSSLYBHWOTE-UHFFFAOYSA-N
XLogP2.70
TPSA79.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.23
LogP ≤ 52.70
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-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The IUPAC name of 3-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine (CID 89121747) is 3-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine.
What is the SMILES notation for 3-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The canonical SMILES for 3-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine is C=C1OB(c2cccc(C(F)(F)c3nnc4ccc(-c5cnn(C)c5)nn34)c2)OC1(C)C.
What is the InChIKey of 3-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
The InChIKey is FMQXSSLYBHWOTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H19BF2N6O2/c1-13-20(2,3)32-22(31-13)16-7-5-6-15(10-16)21(23,24)19-27-26-18-9-8-17(28-30(18)19)14-11-25-29(4)12-14/h5-12H,1H2,2-4H3.
What are the key properties of 3-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine?
3-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine has a molecular weight of 436.23 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[3-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)phenyl]-difluoromethyl]-6-(1-methylpyrazol-4-yl)-[1,2,4]triazolo[4,3-b]pyridazine is sourced from PubChem (CID 89121747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).