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

C11H17BN2O4 — CID 67317554

IUPAC3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
SMILESCc1nn(C(=O)O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C11H17BN2O4/c1-7-8(6-14(13-7)9(15)16)12-17-10(2,3)11(4,5)18-12/h6H,1-5H3,(H,15,16)
InChIKeyOOHVHZIGEMEZIQ-UHFFFAOYSA-N
MW252.08 g/mol
LogP1.02
Rot. Bonds1

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

3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid (PubChem CID 67317554) has the molecular formula C11H17BN2O4 and a molecular weight of 252.08 g/mol. Its IUPAC name is 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid.

Molecular Properties

Compound Name3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
PubChem CID67317554
Molecular FormulaC11H17BN2O4
Molecular Weight252.08 g/mol
Exact Mass252.13
IUPAC Name3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid
SMILESCc1nn(C(=O)O)cc1B1OC(C)(C)C(C)(C)O1
InChIInChI=1S/C11H17BN2O4/c1-7-8(6-14(13-7)9(15)16)12-17-10(2,3)11(4,5)18-12/h6H,1-5H3,(H,15,16)
InChIKeyOOHVHZIGEMEZIQ-UHFFFAOYSA-N
XLogP1.02
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.08
LogP ≤ 51.02
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-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
The IUPAC name of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid (CID 67317554) is 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid.
What is the SMILES notation for 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
The canonical SMILES for 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid is Cc1nn(C(=O)O)cc1B1OC(C)(C)C(C)(C)O1.
What is the InChIKey of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
The InChIKey is OOHVHZIGEMEZIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BN2O4/c1-7-8(6-14(13-7)9(15)16)12-17-10(2,3)11(4,5)18-12/h6H,1-5H3,(H,15,16).
What are the key properties of 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid?
3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid has a molecular weight of 252.08 g/mol, XLogP of 1.02, 1 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-1-carboxylic acid is sourced from PubChem (CID 67317554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).