3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid

C8H12N2O3 — CID 83856970

IUPAC3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCc1c(C(C)CC(=O)O)[nH][nH]c1=O
InChIInChI=1S/C8H12N2O3/c1-4(3-6(11)12)7-5(2)8(13)10-9-7/h4H,3H2,1-2H3,(H,11,12)(H2,9,10,13)
InChIKeyRGCIZIYQZGGXPF-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.59
Rot. Bonds3

About 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid

3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (PubChem CID 83856970) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.

Molecular Properties

Compound Name3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
PubChem CID83856970
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid
SMILESCc1c(C(C)CC(=O)O)[nH][nH]c1=O
InChIInChI=1S/C8H12N2O3/c1-4(3-6(11)12)7-5(2)8(13)10-9-7/h4H,3H2,1-2H3,(H,11,12)(H2,9,10,13)
InChIKeyRGCIZIYQZGGXPF-UHFFFAOYSA-N
XLogP0.59
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 ≤ 50.59
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The IUPAC name of 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid (CID 83856970) is 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid.
What is the SMILES notation for 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The canonical SMILES for 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is Cc1c(C(C)CC(=O)O)[nH][nH]c1=O.
What is the InChIKey of 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
The InChIKey is RGCIZIYQZGGXPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-4(3-6(11)12)7-5(2)8(13)10-9-7/h4H,3H2,1-2H3,(H,11,12)(H2,9,10,13).
What are the key properties of 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid?
3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.59, 3 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-methyl-5-oxo-1,2-dihydropyrazol-3-yl)butanoic acid is sourced from PubChem (CID 83856970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).