2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid

C10H16N2O3 — CID 112713991

IUPAC2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid
SMILESCC(C)Cn1[nH]c(C(C)C(=O)O)cc1=O
InChIInChI=1S/C10H16N2O3/c1-6(2)5-12-9(13)4-8(11-12)7(3)10(14)15/h4,6-7,11H,5H2,1-3H3,(H,14,15)
InChIKeyLWJFJXGBERNQRF-UHFFFAOYSA-N
MW212.25 g/mol
LogP1.02
Rot. Bonds4

About 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid

2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid (PubChem CID 112713991) has the molecular formula C10H16N2O3 and a molecular weight of 212.25 g/mol. Its IUPAC name is 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid.

Molecular Properties

Compound Name2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid
PubChem CID112713991
Molecular FormulaC10H16N2O3
Molecular Weight212.25 g/mol
Exact Mass212.12
IUPAC Name2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid
SMILESCC(C)Cn1[nH]c(C(C)C(=O)O)cc1=O
InChIInChI=1S/C10H16N2O3/c1-6(2)5-12-9(13)4-8(11-12)7(3)10(14)15/h4,6-7,11H,5H2,1-3H3,(H,14,15)
InChIKeyLWJFJXGBERNQRF-UHFFFAOYSA-N
XLogP1.02
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.25
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid?
The IUPAC name of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid (CID 112713991) is 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid.
What is the SMILES notation for 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid?
The canonical SMILES for 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid is CC(C)Cn1[nH]c(C(C)C(=O)O)cc1=O.
What is the InChIKey of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid?
The InChIKey is LWJFJXGBERNQRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N2O3/c1-6(2)5-12-9(13)4-8(11-12)7(3)10(14)15/h4,6-7,11H,5H2,1-3H3,(H,14,15).
What are the key properties of 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid?
2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid has a molecular weight of 212.25 g/mol, XLogP of 1.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2-methylpropyl)-3-oxo-1H-pyrazol-5-yl]propanoic acid is sourced from PubChem (CID 112713991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).