4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid

C11H15BrN2O2 — CID 116858369

IUPAC4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)n1nc(C(=O)O)c(Br)c1C1CCC1
InChIInChI=1S/C11H15BrN2O2/c1-6(2)14-10(7-4-3-5-7)8(12)9(13-14)11(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyOJHKNBRMYLONSD-UHFFFAOYSA-N
MW287.16 g/mol
LogP3.19
Rot. Bonds3

About 4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid

4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid (PubChem CID 116858369) has the molecular formula C11H15BrN2O2 and a molecular weight of 287.16 g/mol. Its IUPAC name is 4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid
PubChem CID116858369
Molecular FormulaC11H15BrN2O2
Molecular Weight287.16 g/mol
Exact Mass286.03
IUPAC Name4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid
SMILESCC(C)n1nc(C(=O)O)c(Br)c1C1CCC1
InChIInChI=1S/C11H15BrN2O2/c1-6(2)14-10(7-4-3-5-7)8(12)9(13-14)11(15)16/h6-7H,3-5H2,1-2H3,(H,15,16)
InChIKeyOJHKNBRMYLONSD-UHFFFAOYSA-N
XLogP3.19
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.16
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid (CID 116858369) is 4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid is CC(C)n1nc(C(=O)O)c(Br)c1C1CCC1.
What is the InChIKey of 4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid?
The InChIKey is OJHKNBRMYLONSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15BrN2O2/c1-6(2)14-10(7-4-3-5-7)8(12)9(13-14)11(15)16/h6-7H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid?
4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid has a molecular weight of 287.16 g/mol, XLogP of 3.19, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-5-cyclobutyl-1-propan-2-ylpyrazole-3-carboxylic acid is sourced from PubChem (CID 116858369), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).