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

C18H23BN2O4 — CID 122359980

IUPACmethyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1
InChIInChI=1S/C18H23BN2O4/c1-17(2)18(3,4)25-19(24-17)15-10-20-21(12-15)11-13-6-8-14(9-7-13)16(22)23-5/h6-10,12H,11H2,1-5H3
InChIKeyZMEQMVCRCLZEBJ-UHFFFAOYSA-N
MW342.20 g/mol
LogP2.02
Rot. Bonds4

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

methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate (PubChem CID 122359980) has the molecular formula C18H23BN2O4 and a molecular weight of 342.20 g/mol. Its IUPAC name is methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
PubChem CID122359980
Molecular FormulaC18H23BN2O4
Molecular Weight342.20 g/mol
Exact Mass342.18
IUPAC Namemethyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
SMILESCOC(=O)c1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1
InChIInChI=1S/C18H23BN2O4/c1-17(2)18(3,4)25-19(24-17)15-10-20-21(12-15)11-13-6-8-14(9-7-13)16(22)23-5/h6-10,12H,11H2,1-5H3
InChIKeyZMEQMVCRCLZEBJ-UHFFFAOYSA-N
XLogP2.02
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.20
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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

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Related Compounds

tert-butyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate
CID 137333342
1-[(4-ethylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 166001467
ethyl 1-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]pyrazole-4-carboxylate
CID 175986068
1-[(4-methylsulfinylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 142557074
1-[(4-propan-2-ylphenyl)methyl]-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 137333341
methyl 4-[[4-(2-hydroxyethyl)pyrazol-1-yl]methyl]benzoate
CID 75512238
methyl 4-[[4-(ethylcarbamoyl)pyrazol-1-yl]methyl]benzoate
CID 69189191
methyl 4-[[4-(cyanomethyl)pyrazol-1-yl]methyl]benzoate
CID 170886303
3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]phenol
CID 131631745
methyl 4-[[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]benzoate
CID 172638888
methyl 1-[(4-bromophenyl)methyl]pyrazole-4-carboxylate
CID 154827636
2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethane-1,1-diol
CID 163781917

Frequently Asked Questions

What is the IUPAC name of methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate?
The IUPAC name of methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate (CID 122359980) is methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate.
What is the SMILES notation for methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate?
The canonical SMILES for methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate is COC(=O)c1ccc(Cn2cc(B3OC(C)(C)C(C)(C)O3)cn2)cc1.
What is the InChIKey of methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate?
The InChIKey is ZMEQMVCRCLZEBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H23BN2O4/c1-17(2)18(3,4)25-19(24-17)15-10-20-21(12-15)11-13-6-8-14(9-7-13)16(22)23-5/h6-10,12H,11H2,1-5H3.
What are the key properties of methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate?
methyl 4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]benzoate has a molecular weight of 342.20 g/mol, XLogP of 2.02, 4 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)pyrazol-1-yl]methyl]benzoate is sourced from PubChem (CID 122359980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).