3-pyrazol-1-ylbutanoic acid

C7H10N2O2 — CID 3159310

IUPAC3-pyrazol-1-ylbutanoic acid
SMILESCC(CC(=O)O)n1cccn1
InChIInChI=1S/C7H10N2O2/c1-6(5-7(10)11)9-4-2-3-8-9/h2-4,6H,5H2,1H3,(H,10,11)
InChIKeyLLMHIHGJTUQQRA-UHFFFAOYSA-N
MW154.17 g/mol
LogP0.92
Rot. Bonds3

About 3-pyrazol-1-ylbutanoic acid

3-pyrazol-1-ylbutanoic acid (PubChem CID 3159310) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is 3-pyrazol-1-ylbutanoic acid.

Molecular Properties

Compound Name3-pyrazol-1-ylbutanoic acid
PubChem CID3159310
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Name3-pyrazol-1-ylbutanoic acid
SMILESCC(CC(=O)O)n1cccn1
InChIInChI=1S/C7H10N2O2/c1-6(5-7(10)11)9-4-2-3-8-9/h2-4,6H,5H2,1H3,(H,10,11)
InChIKeyLLMHIHGJTUQQRA-UHFFFAOYSA-N
XLogP0.92
TPSA55.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 50.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-pyrazol-1-ylbutanoic acid?
The IUPAC name of 3-pyrazol-1-ylbutanoic acid (CID 3159310) is 3-pyrazol-1-ylbutanoic acid.
What is the SMILES notation for 3-pyrazol-1-ylbutanoic acid?
The canonical SMILES for 3-pyrazol-1-ylbutanoic acid is CC(CC(=O)O)n1cccn1.
What is the InChIKey of 3-pyrazol-1-ylbutanoic acid?
The InChIKey is LLMHIHGJTUQQRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O2/c1-6(5-7(10)11)9-4-2-3-8-9/h2-4,6H,5H2,1H3,(H,10,11).
What are the key properties of 3-pyrazol-1-ylbutanoic acid?
3-pyrazol-1-ylbutanoic acid has a molecular weight of 154.17 g/mol, XLogP of 0.92, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyrazol-1-ylbutanoic acid is sourced from PubChem (CID 3159310), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).