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

C8H12N2O3 — CID 83846898

IUPAC3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1cc(=O)n(C)[nH]1
InChIInChI=1S/C8H12N2O3/c1-5(3-8(12)13)6-4-7(11)10(2)9-6/h4-5,9H,3H2,1-2H3,(H,12,13)
InChIKeyAUEQHCFMEOLQQZ-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.29
Rot. Bonds3

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

3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid (PubChem CID 83846898) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid.

Molecular Properties

Compound Name3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
PubChem CID83846898
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid
SMILESCC(CC(=O)O)c1cc(=O)n(C)[nH]1
InChIInChI=1S/C8H12N2O3/c1-5(3-8(12)13)6-4-7(11)10(2)9-6/h4-5,9H,3H2,1-2H3,(H,12,13)
InChIKeyAUEQHCFMEOLQQZ-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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Related Compounds

2-(5-Oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 66769139
3-Methyl-2-(5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 82406778
3-(5-Oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 82416192
3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid
CID 83846163
2-Methyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 83846164
3-(5-Oxo-1,2-dihydropyrazol-3-yl)butanoic acid
CID 83846165
3-(2-methyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
CID 83846166
1-(2-methyl-3-oxo-1H-pyrazol-5-yl)cyclopropane-1-carboxylic acid
CID 83846717
2-methyl-3-(2-methyl-5-oxo-1H-pyrazol-3-yl)propanoic acid
CID 83846890
3-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83846891
2-(2-methyl-5-oxo-1H-pyrazol-3-yl)butanoic acid
CID 83846893
2,2-Dimethyl-3-(5-oxo-1,2-dihydropyrazol-3-yl)propanoic acid
CID 83846895

Frequently Asked Questions

What is the IUPAC name of 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
The IUPAC name of 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid (CID 83846898) is 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid.
What is the SMILES notation for 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
The canonical SMILES for 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid is CC(CC(=O)O)c1cc(=O)n(C)[nH]1.
What is the InChIKey of 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
The InChIKey is AUEQHCFMEOLQQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5(3-8(12)13)6-4-7(11)10(2)9-6/h4-5,9H,3H2,1-2H3,(H,12,13).
What are the key properties of 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid?
3-(2-methyl-3-oxo-1H-pyrazol-5-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 3-(2-methyl-3-oxo-1H-pyrazol-5-yl)butanoic acid is sourced from PubChem (CID 83846898), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).