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

C15H25BN2O4 — CID 66699946

IUPAC5-tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
SMILESCc1nn(C(=O)O)c(C(C)(C)C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H25BN2O4/c1-9-10(16-21-14(5,6)15(7,8)22-16)11(13(2,3)4)18(17-9)12(19)20/h1-8H3,(H,19,20)
InChIKeyJUHSWDGLHFTIGF-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.31
Rot. Bonds1

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

5-tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid (PubChem CID 66699946) has the molecular formula C15H25BN2O4 and a molecular weight of 308.19 g/mol. Its IUPAC name is 5-tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name5-tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
PubChem CID66699946
Molecular FormulaC15H25BN2O4
Molecular Weight308.19 g/mol
Exact Mass308.19
IUPAC Name5-tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
SMILESCc1nn(C(=O)O)c(C(C)(C)C)c1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H25BN2O4/c1-9-10(16-21-14(5,6)15(7,8)22-16)11(13(2,3)4)18(17-9)12(19)20/h1-8H3,(H,19,20)
InChIKeyJUHSWDGLHFTIGF-UHFFFAOYSA-N
XLogP2.31
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(tert-Butoxycarbonyl)-3,5-dimethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 16218387
1-BOC-3,5-dimethylpyrazole-4-boronic acid
CID 46739812
Tert-butyl 5-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-3-(trifluoromethyl)pyrazole-1-carboxylate
CID 178259975
Tert-butyl 3-ethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)pyrazole-1-carboxylate
CID 178260231
3-Tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
CID 66669091
3-(2,2-Dimethylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
CID 66699947
Tert-butyl 4-(4,4-dimethyl-5-methylidene-1,3,2-dioxaborolan-2-yl)-3,5-dimethylpyrazole-1-carboxylate
CID 89142812
[3,5-Dimethyl-1-[(2-methylpropan-2-yl)oxycarbonyl]pyrazol-4-yl]-(3-hydroxy-2,3-dimethylbutan-2-yl)oxyborinic acid
CID 90113533
tert-Butyl 3,5-diethyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-1H-pyrazole-1-carboxylate
CID 90387517
Tert-butyl 5-cyclopropyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylate
CID 90387757
5-Tert-butyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
CID 91543189
CID 123934355
CID 123934355

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
The IUPAC name of 5-tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid (CID 66699946) is 5-tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid.
What is the SMILES notation for 5-tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
The canonical SMILES for 5-tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid is Cc1nn(C(=O)O)c(C(C)(C)C)c1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 5-tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
The InChIKey is JUHSWDGLHFTIGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN2O4/c1-9-10(16-21-14(5,6)15(7,8)22-16)11(13(2,3)4)18(17-9)12(19)20/h1-8H3,(H,19,20).
What are the key properties of 5-tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
5-tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid has a molecular weight of 308.19 g/mol, XLogP of 2.31, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid is sourced from PubChem (CID 66699946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).