2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid

C13H14N2O3 — CID 141111696

IUPAC2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(-c2ccn[nH]2)cc1)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-13(2,12(16)17)18-10-5-3-9(4-6-10)11-7-8-14-15-11/h3-8H,1-2H3,(H,14,15)(H,16,17)
InChIKeyCXTQESRLLXQLGF-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.32
Rot. Bonds4

About 2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid

2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid (PubChem CID 141111696) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid
PubChem CID141111696
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid
SMILESCC(C)(Oc1ccc(-c2ccn[nH]2)cc1)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-13(2,12(16)17)18-10-5-3-9(4-6-10)11-7-8-14-15-11/h3-8H,1-2H3,(H,14,15)(H,16,17)
InChIKeyCXTQESRLLXQLGF-UHFFFAOYSA-N
XLogP2.32
TPSA75.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid?
The IUPAC name of 2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid (CID 141111696) is 2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid is CC(C)(Oc1ccc(-c2ccn[nH]2)cc1)C(=O)O.
What is the InChIKey of 2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid?
The InChIKey is CXTQESRLLXQLGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-13(2,12(16)17)18-10-5-3-9(4-6-10)11-7-8-14-15-11/h3-8H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid?
2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.32, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[4-(1H-pyrazol-5-yl)phenoxy]propanoic acid is sourced from PubChem (CID 141111696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).