3-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid

C14H23BN2O4 — CID 66669091

IUPAC3-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
SMILESCC(C)(C)c1nn(C(=O)O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H23BN2O4/c1-12(2,3)10-9(8-17(16-10)11(18)19)15-20-13(4,5)14(6,7)21-15/h8H,1-7H3,(H,18,19)
InChIKeyKZVTXRGDWCJSMW-UHFFFAOYSA-N
MW294.16 g/mol
LogP2.01
Rot. Bonds1

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

3-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid (PubChem CID 66669091) has the molecular formula C14H23BN2O4 and a molecular weight of 294.16 g/mol. Its IUPAC name is 3-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
PubChem CID66669091
Molecular FormulaC14H23BN2O4
Molecular Weight294.16 g/mol
Exact Mass294.18
IUPAC Name3-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
SMILESCC(C)(C)c1nn(C(=O)O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C14H23BN2O4/c1-12(2,3)10-9(8-17(16-10)11(18)19)15-20-13(4,5)14(6,7)21-15/h8H,1-7H3,(H,18,19)
InChIKeyKZVTXRGDWCJSMW-UHFFFAOYSA-N
XLogP2.01
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.16
LogP ≤ 52.01
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 3-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
The IUPAC name of 3-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid (CID 66669091) is 3-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid.
What is the SMILES notation for 3-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
The canonical SMILES for 3-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid is CC(C)(C)c1nn(C(=O)O)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
The InChIKey is KZVTXRGDWCJSMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H23BN2O4/c1-12(2,3)10-9(8-17(16-10)11(18)19)15-20-13(4,5)14(6,7)21-15/h8H,1-7H3,(H,18,19).
What are the key properties of 3-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
3-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid has a molecular weight of 294.16 g/mol, XLogP of 2.01, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid is sourced from PubChem (CID 66669091), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).