1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

C44H72B3BrN4O12P2 — CID 167645576

IUPAC1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)(O)COc1cc(B2OC(C)(C)C(C)(C)O2)c2c(P(C)(C)=O)cnn2c1.CC(C)(O)COc1cc(Br)c2c(P(C)(C)=O)cnn2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C19H30BN2O5P.C13H18BrN2O3P.C12H24B2O4/c1-17(2,23)12-25-13-9-14(20-26-18(3,4)19(5,6)27-20)16-15(28(7,8)24)10-21-22(16)11-13;1-13(2,17)8-19-9-5-10(14)12-11(20(3,4)18)6-15-16(12)7-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h9-11,23H,12H2,1-8H3;5-7,17H,8H2,1-4H3;1-8H3
InChIKeyPVAODIOFSHRSLW-UHFFFAOYSA-N
MW1023.36 g/mol
LogP6.77
Rot. Bonds10

About 1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane

1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (PubChem CID 167645576) has the molecular formula C44H72B3BrN4O12P2 and a molecular weight of 1023.36 g/mol. Its IUPAC name is 1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.

Molecular Properties

Compound Name1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
PubChem CID167645576
Molecular FormulaC44H72B3BrN4O12P2
Molecular Weight1023.36 g/mol
Exact Mass1022.41
IUPAC Name1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane
SMILESCC(C)(O)COc1cc(B2OC(C)(C)C(C)(C)O2)c2c(P(C)(C)=O)cnn2c1.CC(C)(O)COc1cc(Br)c2c(P(C)(C)=O)cnn2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C
InChIInChI=1S/C19H30BN2O5P.C13H18BrN2O3P.C12H24B2O4/c1-17(2,23)12-25-13-9-14(20-26-18(3,4)19(5,6)27-20)16-15(28(7,8)24)10-21-22(16)11-13;1-13(2,17)8-19-9-5-10(14)12-11(20(3,4)18)6-15-16(12)7-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h9-11,23H,12H2,1-8H3;5-7,17H,8H2,1-4H3;1-8H3
InChIKeyPVAODIOFSHRSLW-UHFFFAOYSA-N
XLogP6.77
TPSA183.04 Ų
H-Bond Donors2
H-Bond Acceptors16
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001023.36
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze 1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The IUPAC name of 1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane (CID 167645576) is 1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane.
What is the SMILES notation for 1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The canonical SMILES for 1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is CC(C)(O)COc1cc(B2OC(C)(C)C(C)(C)O2)c2c(P(C)(C)=O)cnn2c1.CC(C)(O)COc1cc(Br)c2c(P(C)(C)=O)cnn2c1.CC1(C)OB(B2OC(C)(C)C(C)(C)O2)OC1(C)C.
What is the InChIKey of 1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
The InChIKey is PVAODIOFSHRSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H30BN2O5P.C13H18BrN2O3P.C12H24B2O4/c1-17(2,23)12-25-13-9-14(20-26-18(3,4)19(5,6)27-20)16-15(28(7,8)24)10-21-22(16)11-13;1-13(2,17)8-19-9-5-10(14)12-11(20(3,4)18)6-15-16(12)7-9;1-9(2)10(3,4)16-13(15-9)14-17-11(5,6)12(7,8)18-14/h9-11,23H,12H2,1-8H3;5-7,17H,8H2,1-4H3;1-8H3.
What are the key properties of 1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane?
1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane has a molecular weight of 1023.36 g/mol, XLogP of 6.77, 10 rotatable bonds, 2 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-dimethylphosphorylpyrazolo[1,5-a]pyridin-6-yl)oxy-2-methylpropan-2-ol;1-[3-dimethylphosphoryl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazolo[1,5-a]pyridin-6-yl]oxy-2-methylpropan-2-ol;4,4,5,5-tetramethyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1,3,2-dioxaborolane is sourced from PubChem (CID 167645576), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).