tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate

C14H23BN2O4 — CID 68889492

IUPACtert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1[nH]ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)10-9(8-16-17-10)15-20-13(4,5)14(6,7)21-15/h8H,1-7H3,(H,16,17)
InChIKeyXRQIEDIIFMXTNF-UHFFFAOYSA-N
MW294.16 g/mol
LogP1.66
Rot. Bonds2

About tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate

tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate (PubChem CID 68889492) 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-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate.

Molecular Properties

Compound Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate
PubChem CID68889492
Molecular FormulaC14H23BN2O4
Molecular Weight294.16 g/mol
Exact Mass294.18
IUPAC Nametert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate
SMILESCC(C)(C)OC(=O)c1[nH]ncc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)10-9(8-16-17-10)15-20-13(4,5)14(6,7)21-15/h8H,1-7H3,(H,16,17)
InChIKeyXRQIEDIIFMXTNF-UHFFFAOYSA-N
XLogP1.66
TPSA73.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 51.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate?
The IUPAC name of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate (CID 68889492) is tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate.
What is the SMILES notation for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate?
The canonical SMILES for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate is CC(C)(C)OC(=O)c1[nH]ncc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate?
The InChIKey is XRQIEDIIFMXTNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O4/c1-12(2,3)19-11(18)10-9(8-16-17-10)15-20-13(4,5)14(6,7)21-15/h8H,1-7H3,(H,16,17).
What are the key properties of tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate?
tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate has a molecular weight of 294.16 g/mol, XLogP of 1.66, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-5-carboxylate is sourced from PubChem (CID 68889492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).