2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid

C8H12N2O3 — CID 83846893

IUPAC2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1cc(=O)[nH]n1C
InChIInChI=1S/C8H12N2O3/c1-3-5(8(12)13)6-4-7(11)9-10(6)2/h4-5H,3H2,1-2H3,(H,9,11)(H,12,13)
InChIKeyVEFTVIROCRXAPW-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.29
Rot. Bonds3

About 2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid

2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid (PubChem CID 83846893) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
PubChem CID83846893
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
SMILESCCC(C(=O)O)c1cc(=O)[nH]n1C
InChIInChI=1S/C8H12N2O3/c1-3-5(8(12)13)6-4-7(11)9-10(6)2/h4-5H,3H2,1-2H3,(H,9,11)(H,12,13)
InChIKeyVEFTVIROCRXAPW-UHFFFAOYSA-N
XLogP0.29
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid?
The IUPAC name of 2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid (CID 83846893) is 2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid.
What is the SMILES notation for 2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid?
The canonical SMILES for 2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid is CCC(C(=O)O)c1cc(=O)[nH]n1C.
What is the InChIKey of 2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid?
The InChIKey is VEFTVIROCRXAPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-3-5(8(12)13)6-4-7(11)9-10(6)2/h4-5H,3H2,1-2H3,(H,9,11)(H,12,13).
What are the key properties of 2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid?
2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.29, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid is sourced from PubChem (CID 83846893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).