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

C18H23BN2O4 — CID 162378295

IUPACmethyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nc(B3OC(C)(C)C(C)(C)O3)cc2C)cc1
InChIInChI=1S/C18H23BN2O4/c1-12-11-15(19-24-17(2,3)18(4,5)25-19)20-21(12)14-9-7-13(8-10-14)16(22)23-6/h7-11H,1-6H3
InChIKeyKDIBNBJUURQDPH-UHFFFAOYSA-N
MW342.20 g/mol
LogP2.27
Rot. Bonds3

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

methyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate (PubChem CID 162378295) has the molecular formula C18H23BN2O4 and a molecular weight of 342.20 g/mol. Its IUPAC name is methyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namemethyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate
PubChem CID162378295
Molecular FormulaC18H23BN2O4
Molecular Weight342.20 g/mol
Exact Mass342.18
IUPAC Namemethyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate
SMILESCOC(=O)c1ccc(-n2nc(B3OC(C)(C)C(C)(C)O3)cc2C)cc1
InChIInChI=1S/C18H23BN2O4/c1-12-11-15(19-24-17(2,3)18(4,5)25-19)20-21(12)14-9-7-13(8-10-14)16(22)23-6/h7-11H,1-6H3
InChIKeyKDIBNBJUURQDPH-UHFFFAOYSA-N
XLogP2.27
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 52.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze methyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate with MolForge

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Related Compounds

1-(4-methoxycarbonylphenyl)-5-methylpyrazole-3-carboxylic acid
CID 82361682
ethane;methyl 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 153360804
methyl 6-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 53217133
methyl 1-ethyl-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzimidazole-5-carboxylate
CID 75487474
methyl 3-formyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzoate
CID 142525365
methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 122359980
[4-(3,5-dimethylpyrazol-1-yl)phenyl]methyl 4-methoxybenzoate
CID 60600774
benzyl 4-(3,5-dimethylpyrazol-1-yl)benzoate
CID 799986
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
methyl 4-[5-(methoxymethyl)-3-(trifluoromethyl)pyrazol-1-yl]benzoate
CID 162378113
methyl 8-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)naphthalene-2-carboxylate
CID 58553362
CID 159025030
CID 159025030

Frequently Asked Questions

What is the IUPAC name of methyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate?
The IUPAC name of methyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate (CID 162378295) is methyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate.
What is the SMILES notation for methyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate?
The canonical SMILES for methyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate is COC(=O)c1ccc(-n2nc(B3OC(C)(C)C(C)(C)O3)cc2C)cc1.
What is the InChIKey of methyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate?
The InChIKey is KDIBNBJUURQDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O4/c1-12-11-15(19-24-17(2,3)18(4,5)25-19)20-21(12)14-9-7-13(8-10-14)16(22)23-6/h7-11H,1-6H3.
What are the key properties of methyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate?
methyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate has a molecular weight of 342.20 g/mol, XLogP of 2.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[5-methyl-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 162378295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).