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

C7H10N2O3 — CID 66769139

IUPAC2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C7H10N2O3/c1-2-4(7(11)12)5-3-6(10)9-8-5/h3-4H,2H2,1H3,(H,11,12)(H2,8,9,10)
InChIKeyKMZIFGJJEHCJPG-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.28
Rot. Bonds3

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

2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (PubChem CID 66769139) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
PubChem CID66769139
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C7H10N2O3/c1-2-4(7(11)12)5-3-6(10)9-8-5/h3-4H,2H2,1H3,(H,11,12)(H2,8,9,10)
InChIKeyKMZIFGJJEHCJPG-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 2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The IUPAC name of 2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (CID 66769139) is 2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.
What is the SMILES notation for 2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The canonical SMILES for 2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is CCC(C(=O)O)c1cc(=O)[nH][nH]1.
What is the InChIKey of 2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The InChIKey is KMZIFGJJEHCJPG-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-2-4(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 2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
2-(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 2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is sourced from PubChem (CID 66769139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).