4-bromo-1-ethylpyrazole-5-carboxylic acid

C6H7BrN2O2 — CID 606054

IUPAC4-bromo-1-ethylpyrazole-5-carboxylic acid
SMILESCCn1ncc(Br)c1C(=O)O
InChIInChI=1S/C6H7BrN2O2/c1-2-9-5(6(10)11)4(7)3-8-9/h3H,2H2,1H3,(H,10,11)
InChIKeyQBZXHFRMFOYDSR-UHFFFAOYSA-N
MW219.04 g/mol
LogP1.36
Rot. Bonds2

About 4-bromo-1-ethylpyrazole-5-carboxylic acid

4-bromo-1-ethylpyrazole-5-carboxylic acid (PubChem CID 606054) has the molecular formula C6H7BrN2O2 and a molecular weight of 219.04 g/mol. Its IUPAC name is 4-bromo-1-ethylpyrazole-5-carboxylic acid.

Molecular Properties

Compound Name4-bromo-1-ethylpyrazole-5-carboxylic acid
PubChem CID606054
Molecular FormulaC6H7BrN2O2
Molecular Weight219.04 g/mol
Exact Mass217.97
IUPAC Name4-bromo-1-ethylpyrazole-5-carboxylic acid
SMILESCCn1ncc(Br)c1C(=O)O
InChIInChI=1S/C6H7BrN2O2/c1-2-9-5(6(10)11)4(7)3-8-9/h3H,2H2,1H3,(H,10,11)
InChIKeyQBZXHFRMFOYDSR-UHFFFAOYSA-N
XLogP1.36
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.04
LogP ≤ 51.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-ethylpyrazole-5-carboxylic acid?
The IUPAC name of 4-bromo-1-ethylpyrazole-5-carboxylic acid (CID 606054) is 4-bromo-1-ethylpyrazole-5-carboxylic acid.
What is the SMILES notation for 4-bromo-1-ethylpyrazole-5-carboxylic acid?
The canonical SMILES for 4-bromo-1-ethylpyrazole-5-carboxylic acid is CCn1ncc(Br)c1C(=O)O.
What is the InChIKey of 4-bromo-1-ethylpyrazole-5-carboxylic acid?
The InChIKey is QBZXHFRMFOYDSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7BrN2O2/c1-2-9-5(6(10)11)4(7)3-8-9/h3H,2H2,1H3,(H,10,11).
What are the key properties of 4-bromo-1-ethylpyrazole-5-carboxylic acid?
4-bromo-1-ethylpyrazole-5-carboxylic acid has a molecular weight of 219.04 g/mol, XLogP of 1.36, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-ethylpyrazole-5-carboxylic acid is sourced from PubChem (CID 606054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).