4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid

C7H9BrN2O2 — CID 116858299

IUPAC4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(Br)c1C
InChIInChI=1S/C7H9BrN2O2/c1-3-10-4(2)5(8)6(9-10)7(11)12/h3H2,1-2H3,(H,11,12)
InChIKeyRCQUVIHWYWSLJR-UHFFFAOYSA-N
MW233.06 g/mol
LogP1.67
Rot. Bonds2

About 4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid

4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid (PubChem CID 116858299) has the molecular formula C7H9BrN2O2 and a molecular weight of 233.06 g/mol. Its IUPAC name is 4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid
PubChem CID116858299
Molecular FormulaC7H9BrN2O2
Molecular Weight233.06 g/mol
Exact Mass231.98
IUPAC Name4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid
SMILESCCn1nc(C(=O)O)c(Br)c1C
InChIInChI=1S/C7H9BrN2O2/c1-3-10-4(2)5(8)6(9-10)7(11)12/h3H2,1-2H3,(H,11,12)
InChIKeyRCQUVIHWYWSLJR-UHFFFAOYSA-N
XLogP1.67
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.06
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid?
The IUPAC name of 4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid (CID 116858299) is 4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid.
What is the SMILES notation for 4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid?
The canonical SMILES for 4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid is CCn1nc(C(=O)O)c(Br)c1C.
What is the InChIKey of 4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid?
The InChIKey is RCQUVIHWYWSLJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9BrN2O2/c1-3-10-4(2)5(8)6(9-10)7(11)12/h3H2,1-2H3,(H,11,12).
What are the key properties of 4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid?
4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid has a molecular weight of 233.06 g/mol, XLogP of 1.67, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethyl-5-methylpyrazole-3-carboxylic acid is sourced from PubChem (CID 116858299), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).