3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide

C8H13BrN2O2 — CID 172769954

IUPAC3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide
SMILESBr.CCc1[nH]ncc1CCC(=O)O
InChIInChI=1S/C8H12N2O2.BrH/c1-2-7-6(5-9-10-7)3-4-8(11)12;/h5H,2-4H2,1H3,(H,9,10)(H,11,12);1H
InChIKeyMUZFHMXOQNWWNE-UHFFFAOYSA-N
MW249.11 g/mol
LogP1.57
Rot. Bonds4

About 3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide

3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide (PubChem CID 172769954) has the molecular formula C8H13BrN2O2 and a molecular weight of 249.11 g/mol. Its IUPAC name is 3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide.

Molecular Properties

Compound Name3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide
PubChem CID172769954
Molecular FormulaC8H13BrN2O2
Molecular Weight249.11 g/mol
Exact Mass248.02
IUPAC Name3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide
SMILESBr.CCc1[nH]ncc1CCC(=O)O
InChIInChI=1S/C8H12N2O2.BrH/c1-2-7-6(5-9-10-7)3-4-8(11)12;/h5H,2-4H2,1H3,(H,9,10)(H,11,12);1H
InChIKeyMUZFHMXOQNWWNE-UHFFFAOYSA-N
XLogP1.57
TPSA65.98 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.11
LogP ≤ 51.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide?
The IUPAC name of 3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide (CID 172769954) is 3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide.
What is the SMILES notation for 3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide?
The canonical SMILES for 3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide is Br.CCc1[nH]ncc1CCC(=O)O.
What is the InChIKey of 3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide?
The InChIKey is MUZFHMXOQNWWNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O2.BrH/c1-2-7-6(5-9-10-7)3-4-8(11)12;/h5H,2-4H2,1H3,(H,9,10)(H,11,12);1H.
What are the key properties of 3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide?
3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide has a molecular weight of 249.11 g/mol, XLogP of 1.57, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-ethyl-1H-pyrazol-4-yl)propanoic acid;hydrobromide is sourced from PubChem (CID 172769954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).