3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid

C7H10N2O3 — CID 83846165

IUPAC3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCC(CC(=O)O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C7H10N2O3/c1-4(2-7(11)12)5-3-6(10)9-8-5/h3-4H,2H2,1H3,(H,11,12)(H2,8,9,10)
InChIKeyKKEHIOUBZGDTQD-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.28
Rot. Bonds3

About 3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid

3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (PubChem CID 83846165) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
PubChem CID83846165
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCC(CC(=O)O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C7H10N2O3/c1-4(2-7(11)12)5-3-6(10)9-8-5/h3-4H,2H2,1H3,(H,11,12)(H2,8,9,10)
InChIKeyKKEHIOUBZGDTQD-UHFFFAOYSA-N
XLogP0.28
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The IUPAC name of 3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (CID 83846165) is 3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.
What is the SMILES notation for 3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The canonical SMILES for 3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is CC(CC(=O)O)c1cc(=O)[nH][nH]1.
What is the InChIKey of 3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The InChIKey is KKEHIOUBZGDTQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-4(2-7(11)12)5-3-6(10)9-8-5/h3-4H,2H2,1H3,(H,11,12)(H2,8,9,10).
What are the key properties of 3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid has a molecular weight of 170.17 g/mol, XLogP of 0.28, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is sourced from PubChem (CID 83846165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).