3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid

C8H12N2O3 — CID 61307485

IUPAC3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid
SMILESCC1=NN(C)C(=O)C1CCC(=O)O
InChIInChI=1S/C8H12N2O3/c1-5-6(3-4-7(11)12)8(13)10(2)9-5/h6H,3-4H2,1-2H3,(H,11,12)
InChIKeyZHCPVSXBRNWHRF-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.32
Rot. Bonds3

About 3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid

3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid (PubChem CID 61307485) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid.

Molecular Properties

Compound Name3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid
PubChem CID61307485
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid
SMILESCC1=NN(C)C(=O)C1CCC(=O)O
InChIInChI=1S/C8H12N2O3/c1-5-6(3-4-7(11)12)8(13)10(2)9-5/h6H,3-4H2,1-2H3,(H,11,12)
InChIKeyZHCPVSXBRNWHRF-UHFFFAOYSA-N
XLogP0.32
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid?
The IUPAC name of 3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid (CID 61307485) is 3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid.
What is the SMILES notation for 3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid?
The canonical SMILES for 3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid is CC1=NN(C)C(=O)C1CCC(=O)O.
What is the InChIKey of 3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid?
The InChIKey is ZHCPVSXBRNWHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-5-6(3-4-7(11)12)8(13)10(2)9-5/h6H,3-4H2,1-2H3,(H,11,12).
What are the key properties of 3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid?
3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.32, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(1,3-dimethyl-5-oxo-4H-pyrazol-4-yl)propanoic acid is sourced from PubChem (CID 61307485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).