2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid

C8H12N2O3 — CID 83856999

IUPAC2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
SMILESCc1c(C(C)C(=O)O)[nH]n(C)c1=O
InChIInChI=1S/C8H12N2O3/c1-4-6(5(2)8(12)13)9-10(3)7(4)11/h5,9H,1-3H3,(H,12,13)
InChIKeySWCGZYPLUPLTDG-UHFFFAOYSA-N
MW184.19 g/mol
LogP0.21
Rot. Bonds2

About 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid

2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid (PubChem CID 83856999) has the molecular formula C8H12N2O3 and a molecular weight of 184.19 g/mol. Its IUPAC name is 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid.

Molecular Properties

Compound Name2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
PubChem CID83856999
Molecular FormulaC8H12N2O3
Molecular Weight184.19 g/mol
Exact Mass184.08
IUPAC Name2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid
SMILESCc1c(C(C)C(=O)O)[nH]n(C)c1=O
InChIInChI=1S/C8H12N2O3/c1-4-6(5(2)8(12)13)9-10(3)7(4)11/h5,9H,1-3H3,(H,12,13)
InChIKeySWCGZYPLUPLTDG-UHFFFAOYSA-N
XLogP0.21
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.19
LogP ≤ 50.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid?
The IUPAC name of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid (CID 83856999) is 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid.
What is the SMILES notation for 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid?
The canonical SMILES for 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid is Cc1c(C(C)C(=O)O)[nH]n(C)c1=O.
What is the InChIKey of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid?
The InChIKey is SWCGZYPLUPLTDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N2O3/c1-4-6(5(2)8(12)13)9-10(3)7(4)11/h5,9H,1-3H3,(H,12,13).
What are the key properties of 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid?
2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid has a molecular weight of 184.19 g/mol, XLogP of 0.21, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyl-3-oxo-1H-pyrazol-5-yl)propanoic acid is sourced from PubChem (CID 83856999), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).