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

C11H17BN2O4 — CID 75486722

IUPAC1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid
SMILESCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)O
InChIInChI=1S/C11H17BN2O4/c1-10(2)11(3,4)18-12(17-10)7-6-13-14(5)8(7)9(15)16/h6H,1-5H3,(H,15,16)
InChIKeyJAMXENJRXYXNCL-UHFFFAOYSA-N
MW252.08 g/mol
LogP0.42
Rot. Bonds2

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

1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid (PubChem CID 75486722) has the molecular formula C11H17BN2O4 and a molecular weight of 252.08 g/mol. Its IUPAC name is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid.

Molecular Properties

Compound Name1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid
PubChem CID75486722
Molecular FormulaC11H17BN2O4
Molecular Weight252.08 g/mol
Exact Mass252.13
IUPAC Name1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid
SMILESCn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)O
InChIInChI=1S/C11H17BN2O4/c1-10(2)11(3,4)18-12(17-10)7-6-13-14(5)8(7)9(15)16/h6H,1-5H3,(H,15,16)
InChIKeyJAMXENJRXYXNCL-UHFFFAOYSA-N
XLogP0.42
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.08
LogP ≤ 50.42
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-methylpyrazole-4,5-dicarboxylic acid
CID 19623309
4-chloro-1-methylpyrazole-5-carboxylic acid
CID 670823
2-methyl-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrimidine-4-carboxylic acid
CID 75487166
4-methoxy-1-methylpyrazole-5-carboxylic acid
CID 46398720
tert-butyl-[1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-3-yl]carbamic acid
CID 66705846
2-methyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]propanoic acid
CID 131750013
1-methyl-4-(morpholin-4-ylmethyl)pyrazole-5-carboxylic acid
CID 117216599
5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)furan-3-carboxylic acid
CID 46739031
5-(2-ethenylphenoxy)-1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole
CID 175468667
3-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazol-1-yl]prop-2-enoic acid
CID 175100743
1-methyl-4-(3-methylpyrazin-2-yl)pyrazole-5-carboxylic acid
CID 90383381
4-(azepan-1-ylmethyl)-1-methylpyrazole-5-carboxylic acid
CID 117216595

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid?
The IUPAC name of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid (CID 75486722) is 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid.
What is the SMILES notation for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid?
The canonical SMILES for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid is Cn1ncc(B2OC(C)(C)C(C)(C)O2)c1C(=O)O.
What is the InChIKey of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid?
The InChIKey is JAMXENJRXYXNCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17BN2O4/c1-10(2)11(3,4)18-12(17-10)7-6-13-14(5)8(7)9(15)16/h6H,1-5H3,(H,15,16).
What are the key properties of 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid?
1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid has a molecular weight of 252.08 g/mol, XLogP of 0.42, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyrazole-5-carboxylic acid is sourced from PubChem (CID 75486722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).