4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid

C9H13BrN2O2 — CID 154882339

IUPAC4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid
SMILESCCc1nn(CCCC(=O)O)cc1Br
InChIInChI=1S/C9H13BrN2O2/c1-2-8-7(10)6-12(11-8)5-3-4-9(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyUCUPAMYYYRZYAL-UHFFFAOYSA-N
MW261.12 g/mol
LogP2.07
Rot. Bonds5

About 4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid

4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid (PubChem CID 154882339) has the molecular formula C9H13BrN2O2 and a molecular weight of 261.12 g/mol. Its IUPAC name is 4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid.

Molecular Properties

Compound Name4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid
PubChem CID154882339
Molecular FormulaC9H13BrN2O2
Molecular Weight261.12 g/mol
Exact Mass260.02
IUPAC Name4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid
SMILESCCc1nn(CCCC(=O)O)cc1Br
InChIInChI=1S/C9H13BrN2O2/c1-2-8-7(10)6-12(11-8)5-3-4-9(13)14/h6H,2-5H2,1H3,(H,13,14)
InChIKeyUCUPAMYYYRZYAL-UHFFFAOYSA-N
XLogP2.07
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.12
LogP ≤ 52.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid?
The IUPAC name of 4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid (CID 154882339) is 4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid.
What is the SMILES notation for 4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid?
The canonical SMILES for 4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid is CCc1nn(CCCC(=O)O)cc1Br.
What is the InChIKey of 4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid?
The InChIKey is UCUPAMYYYRZYAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13BrN2O2/c1-2-8-7(10)6-12(11-8)5-3-4-9(13)14/h6H,2-5H2,1H3,(H,13,14).
What are the key properties of 4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid?
4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid has a molecular weight of 261.12 g/mol, XLogP of 2.07, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-bromo-3-ethylpyrazol-1-yl)butanoic acid is sourced from PubChem (CID 154882339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).