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

C8H12N2O3 — CID 82406778

IUPAC3-methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCC(C)C(C(=O)O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C8H12N2O3/c1-4(2)7(8(12)13)5-3-6(11)10-9-5/h3-4,7H,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyFFSOANLCARBUTD-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.53
Rot. Bonds3

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

3-methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (PubChem CID 82406778) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
PubChem CID82406778
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCC(C)C(C(=O)O)c1cc(=O)[nH][nH]1
InChIInChI=1S/C8H12N2O3/c1-4(2)7(8(12)13)5-3-6(11)10-9-5/h3-4,7H,1-2H3,(H,12,13)(H2,9,10,11)
InChIKeyFFSOANLCARBUTD-UHFFFAOYSA-N
XLogP0.53
TPSA85.95 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The IUPAC name of 3-methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (CID 82406778) is 3-methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.
What is the SMILES notation for 3-methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The canonical SMILES for 3-methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is CC(C)C(C(=O)O)c1cc(=O)[nH][nH]1.
What is the InChIKey of 3-methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The InChIKey is FFSOANLCARBUTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-4(2)7(8(12)13)5-3-6(11)10-9-5/h3-4,7H,1-2H3,(H,12,13)(H2,9,10,11).
What are the key properties of 3-methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
3-methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.53, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is sourced from PubChem (CID 82406778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).