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

C15H25BN2O4 — CID 66699947

IUPAC3-(2,2-dimethylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
SMILESCC(C)(C)Cc1nn(C(=O)O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H25BN2O4/c1-13(2,3)8-11-10(9-18(17-11)12(19)20)16-21-14(4,5)15(6,7)22-16/h9H,8H2,1-7H3,(H,19,20)
InChIKeyWEWRKCMFQDYPDL-UHFFFAOYSA-N
MW308.19 g/mol
LogP2.30
Rot. Bonds2

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

3-(2,2-dimethylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid (PubChem CID 66699947) has the molecular formula C15H25BN2O4 and a molecular weight of 308.19 g/mol. Its IUPAC name is 3-(2,2-dimethylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-(2,2-dimethylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
PubChem CID66699947
Molecular FormulaC15H25BN2O4
Molecular Weight308.19 g/mol
Exact Mass308.19
IUPAC Name3-(2,2-dimethylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
SMILESCC(C)(C)Cc1nn(C(=O)O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C15H25BN2O4/c1-13(2,3)8-11-10(9-18(17-11)12(19)20)16-21-14(4,5)15(6,7)22-16/h9H,8H2,1-7H3,(H,19,20)
InChIKeyWEWRKCMFQDYPDL-UHFFFAOYSA-N
XLogP2.30
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.19
LogP ≤ 52.30
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-(2,2-dimethylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
The IUPAC name of 3-(2,2-dimethylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid (CID 66699947) is 3-(2,2-dimethylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid.
What is the SMILES notation for 3-(2,2-dimethylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
The canonical SMILES for 3-(2,2-dimethylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid is CC(C)(C)Cc1nn(C(=O)O)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-(2,2-dimethylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
The InChIKey is WEWRKCMFQDYPDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H25BN2O4/c1-13(2,3)8-11-10(9-18(17-11)12(19)20)16-21-14(4,5)15(6,7)22-16/h9H,8H2,1-7H3,(H,19,20).
What are the key properties of 3-(2,2-dimethylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
3-(2,2-dimethylpropyl)-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 2.30, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,2-dimethylpropyl)-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid is sourced from PubChem (CID 66699947), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).