methyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate

C36H35BN2O4 — CID 22031343

IUPACmethyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C36H35BN2O4/c1-34(2)35(3,4)43-37(42-34)31-25-39(38-32(31)26-21-23-27(24-22-26)33(40)41-5)36(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-25H,1-5H3
InChIKeyKLTKLYYYEIENSS-UHFFFAOYSA-N
MW570.50 g/mol
LogP6.48
Rot. Bonds7

About methyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate

methyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate (PubChem CID 22031343) has the molecular formula C36H35BN2O4 and a molecular weight of 570.50 g/mol. Its IUPAC name is methyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate
PubChem CID22031343
Molecular FormulaC36H35BN2O4
Molecular Weight570.50 g/mol
Exact Mass570.27
IUPAC Namemethyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate
SMILESCOC(=O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2B2OC(C)(C)C(C)(C)O2)cc1
InChIInChI=1S/C36H35BN2O4/c1-34(2)35(3,4)43-37(42-34)31-25-39(38-32(31)26-21-23-27(24-22-26)33(40)41-5)36(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-25H,1-5H3
InChIKeyKLTKLYYYEIENSS-UHFFFAOYSA-N
XLogP6.48
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500570.50
LogP ≤ 56.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate?
The IUPAC name of methyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate (CID 22031343) is methyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate.
What is the SMILES notation for methyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate?
The canonical SMILES for methyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate is COC(=O)c1ccc(-c2nn(C(c3ccccc3)(c3ccccc3)c3ccccc3)cc2B2OC(C)(C)C(C)(C)O2)cc1.
What is the InChIKey of methyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate?
The InChIKey is KLTKLYYYEIENSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35BN2O4/c1-34(2)35(3,4)43-37(42-34)31-25-39(38-32(31)26-21-23-27(24-22-26)33(40)41-5)36(28-15-9-6-10-16-28,29-17-11-7-12-18-29)30-19-13-8-14-20-30/h6-25H,1-5H3.
What are the key properties of methyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate?
methyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate has a molecular weight of 570.50 g/mol, XLogP of 6.48, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1-tritylpyrazol-3-yl]benzoate is sourced from PubChem (CID 22031343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).