tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate

C14H23BN2O4 — CID 140618184

IUPACtert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(B2OOC(C)(C)C2(C)C)cn1
InChIInChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-13(4,5)14(6,7)20-21-15/h8-9H,1-7H3
InChIKeyDSHHAOQEDQVCQT-UHFFFAOYSA-N
MW294.16 g/mol
LogP2.39
Rot. Bonds1

About tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate

tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate (PubChem CID 140618184) has the molecular formula C14H23BN2O4 and a molecular weight of 294.16 g/mol. Its IUPAC name is tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate
PubChem CID140618184
Molecular FormulaC14H23BN2O4
Molecular Weight294.16 g/mol
Exact Mass294.18
IUPAC Nametert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate
SMILESCC(C)(C)OC(=O)n1cc(B2OOC(C)(C)C2(C)C)cn1
InChIInChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-13(4,5)14(6,7)20-21-15/h8-9H,1-7H3
InChIKeyDSHHAOQEDQVCQT-UHFFFAOYSA-N
XLogP2.39
TPSA62.58 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 52.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

tert-butyl 4-(4-amino-4,5,5-trimethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 174087001
tert-butyl 4-methylpyrazole-1-carboxylate;ethane
CID 156642631
2,3-dimethylbutane-2,3-diol;[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]boronic acid
CID 160621403
tert-butyl 4-(carbamothioylamino)pyrazole-1-carboxylate
CID 134821945
tert-butyl (4R)-2,2-dimethyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 142603809
tert-butyl (4S)-2,2-dimethyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]-1,3-oxazolidine-3-carboxylate
CID 142603673
tert-butyl 4-iodopyrazole-1-carboxylate;4-iodo-2H-pyrrole
CID 158312194
tert-butyl 4-(6-ethenylpyrazolo[1,5-a]pyrazin-4-yl)pyrazole-1-carboxylate
CID 130355845
3-[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]benzoic acid
CID 175653988
tert-butyl 4-[2,2-dimethyl-3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propyl]piperazine-1-carboxylate
CID 101043120
tert-butyl 4-[2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]ethyl]piperidine-1-carboxylate
CID 126963332
tert-butyl (2S,6R)-2,6-dimethyl-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]methyl]piperidine-1-carboxylate
CID 142458156

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate?
The IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate (CID 140618184) is tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate.
What is the SMILES notation for tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate?
The canonical SMILES for tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate is CC(C)(C)OC(=O)n1cc(B2OOC(C)(C)C2(C)C)cn1.
What is the InChIKey of tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate?
The InChIKey is DSHHAOQEDQVCQT-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)17-9-10(8-16-17)15-13(4,5)14(6,7)20-21-15/h8-9H,1-7H3.
What are the key properties of tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate?
tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate has a molecular weight of 294.16 g/mol, XLogP of 2.39, 1 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,4,5,5-tetramethyldioxaborolan-3-yl)pyrazole-1-carboxylate is sourced from PubChem (CID 140618184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).