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

C7H10N2O3 — CID 89377411

IUPAC3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanoic acid
SMILESCC1=NN(CCC(=O)O)C(=O)C1
InChIInChI=1S/C7H10N2O3/c1-5-4-6(10)9(8-5)3-2-7(11)12/h2-4H2,1H3,(H,11,12)
InChIKeySCRSBZPHYODKIY-UHFFFAOYSA-N
MW170.17 g/mol
LogP0.07
Rot. Bonds3

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

3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanoic acid (PubChem CID 89377411) has the molecular formula C7H10N2O3 and a molecular weight of 170.17 g/mol. Its IUPAC name is 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanoic acid.

Molecular Properties

Compound Name3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanoic acid
PubChem CID89377411
Molecular FormulaC7H10N2O3
Molecular Weight170.17 g/mol
Exact Mass170.07
IUPAC Name3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanoic acid
SMILESCC1=NN(CCC(=O)O)C(=O)C1
InChIInChI=1S/C7H10N2O3/c1-5-4-6(10)9(8-5)3-2-7(11)12/h2-4H2,1H3,(H,11,12)
InChIKeySCRSBZPHYODKIY-UHFFFAOYSA-N
XLogP0.07
TPSA69.97 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.17
LogP ≤ 50.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanoic acid?
The IUPAC name of 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanoic acid (CID 89377411) is 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanoic acid.
What is the SMILES notation for 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanoic acid?
The canonical SMILES for 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanoic acid is CC1=NN(CCC(=O)O)C(=O)C1.
What is the InChIKey of 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanoic acid?
The InChIKey is SCRSBZPHYODKIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O3/c1-5-4-6(10)9(8-5)3-2-7(11)12/h2-4H2,1H3,(H,11,12).
What are the key properties of 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanoic acid?
3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanoic acid has a molecular weight of 170.17 g/mol, XLogP of 0.07, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-methyl-5-oxo-4H-pyrazol-1-yl)propanoic acid is sourced from PubChem (CID 89377411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).