ethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one

C25H41BN2O3 — CID 145406955

IUPACethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one
SMILESCC.CC(=O)Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C)n1.CC(C)C
InChIInChI=1S/C19H25BN2O3.C4H10.C2H6/c1-13(23)11-22-12-17(14(2)21-22)15-7-9-16(10-8-15)20-24-18(3,4)19(5,6)25-20;1-4(2)3;1-2/h7-10,12H,11H2,1-6H3;4H,1-3H3;1-2H3
InChIKeyXUCXCADKTXCYAE-UHFFFAOYSA-N
MW428.43 g/mol
LogP5.44
Rot. Bonds4

About ethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one

ethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one (PubChem CID 145406955) has the molecular formula C25H41BN2O3 and a molecular weight of 428.43 g/mol. Its IUPAC name is ethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one.

Molecular Properties

Compound Nameethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one
PubChem CID145406955
Molecular FormulaC25H41BN2O3
Molecular Weight428.43 g/mol
Exact Mass428.32
IUPAC Nameethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one
SMILESCC.CC(=O)Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C)n1.CC(C)C
InChIInChI=1S/C19H25BN2O3.C4H10.C2H6/c1-13(23)11-22-12-17(14(2)21-22)15-7-9-16(10-8-15)20-24-18(3,4)19(5,6)25-20;1-4(2)3;1-2/h7-10,12H,11H2,1-6H3;4H,1-3H3;1-2H3
InChIKeyXUCXCADKTXCYAE-UHFFFAOYSA-N
XLogP5.44
TPSA53.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500428.43
LogP ≤ 55.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze ethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one?
The IUPAC name of ethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one (CID 145406955) is ethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one.
What is the SMILES notation for ethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one?
The canonical SMILES for ethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one is CC.CC(=O)Cn1cc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)c(C)n1.CC(C)C.
What is the InChIKey of ethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one?
The InChIKey is XUCXCADKTXCYAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H25BN2O3.C4H10.C2H6/c1-13(23)11-22-12-17(14(2)21-22)15-7-9-16(10-8-15)20-24-18(3,4)19(5,6)25-20;1-4(2)3;1-2/h7-10,12H,11H2,1-6H3;4H,1-3H3;1-2H3.
What are the key properties of ethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one?
ethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one has a molecular weight of 428.43 g/mol, XLogP of 5.44, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methylpropane;1-[3-methyl-4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrazol-1-yl]propan-2-one is sourced from PubChem (CID 145406955), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).