5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid

C10H15BrN2O2 — CID 117246763

IUPAC5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(C(C)(C)C)c1Br
InChIInChI=1S/C10H15BrN2O2/c1-5-13-8(11)6(10(2,3)4)7(12-13)9(14)15/h5H2,1-4H3,(H,14,15)
InChIKeyAIPIUESZBSKUGZ-UHFFFAOYSA-N
MW275.15 g/mol
LogP2.66
Rot. Bonds2

About 5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid

5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid (PubChem CID 117246763) has the molecular formula C10H15BrN2O2 and a molecular weight of 275.15 g/mol. Its IUPAC name is 5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid
PubChem CID117246763
Molecular FormulaC10H15BrN2O2
Molecular Weight275.15 g/mol
Exact Mass274.03
IUPAC Name5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(C(C)(C)C)c1Br
InChIInChI=1S/C10H15BrN2O2/c1-5-13-8(11)6(10(2,3)4)7(12-13)9(14)15/h5H2,1-4H3,(H,14,15)
InChIKeyAIPIUESZBSKUGZ-UHFFFAOYSA-N
XLogP2.66
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.15
LogP ≤ 52.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-4-tert-butyl-1-propan-2-ylpyrazole-3-carboxylic acid
CID 117246764
4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid
CID 116858299
1-ethyl-4,5-dimethylpyrazole-3-carboxylic acid
CID 89432142
4-bromo-1-ethyl-5-(4-methylphenyl)pyrazole-3-carboxylic acid
CID 116858302
5-amino-1,4-diethylpyrazole-3-carboxylic acid
CID 21432458
5-amino-1-ethyl-4-propan-2-ylpyrazole-3-carboxylic acid
CID 105450679
4-bromo-1-ethyl-5-(2,3,4-trimethylphenyl)pyrazole-3-carboxylic acid
CID 116858341
4-bromo-1-ethyl-5-(4-propylphenyl)pyrazole-3-carboxylic acid
CID 116858315
1-ethyl-5-propan-2-yltriazole-4-carboxylic acid
CID 62061254
4-bromo-1-ethyl-5-(3-methylthiophen-2-yl)pyrazole-3-carboxylic acid
CID 116858349
1-ethyl-4,5,6,7-tetrahydropyrazolo[5,4-c]pyridine-3-carboxylic acid
CID 105448942
5-tert-butyl-1-(2-hydroxy-2-methylbutyl)triazole-4-carboxylic acid
CID 114496872

Frequently Asked Questions

What is the IUPAC name of 5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid?
The IUPAC name of 5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid (CID 117246763) is 5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid.
What is the SMILES notation for 5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid?
The canonical SMILES for 5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid is CCn1nc(C(=O)O)c(C(C)(C)C)c1Br.
What is the InChIKey of 5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid?
The InChIKey is AIPIUESZBSKUGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15BrN2O2/c1-5-13-8(11)6(10(2,3)4)7(12-13)9(14)15/h5H2,1-4H3,(H,14,15).
What are the key properties of 5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid?
5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid has a molecular weight of 275.15 g/mol, XLogP of 2.66, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-4-tert-butyl-1-ethylpyrazole-3-carboxylic acid is sourced from PubChem (CID 117246763), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).