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

C13H14N2O3 — CID 122571803

IUPAC2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid
SMILESCc1[nH]ncc1-c1ccccc1OC(C)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-8-11(7-14-15-8)10-5-3-4-6-12(10)18-9(2)13(16)17/h3-7,9H,1-2H3,(H,14,15)(H,16,17)
InChIKeyFRLBRCGKRHFWHH-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.24
Rot. Bonds4

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

2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid (PubChem CID 122571803) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid.

Molecular Properties

Compound Name2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid
PubChem CID122571803
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid
SMILESCc1[nH]ncc1-c1ccccc1OC(C)C(=O)O
InChIInChI=1S/C13H14N2O3/c1-8-11(7-14-15-8)10-5-3-4-6-12(10)18-9(2)13(16)17/h3-7,9H,1-2H3,(H,14,15)(H,16,17)
InChIKeyFRLBRCGKRHFWHH-UHFFFAOYSA-N
XLogP2.24
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 ≤ 52.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid?
The IUPAC name of 2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid (CID 122571803) is 2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid.
What is the SMILES notation for 2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid?
The canonical SMILES for 2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid is Cc1[nH]ncc1-c1ccccc1OC(C)C(=O)O.
What is the InChIKey of 2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid?
The InChIKey is FRLBRCGKRHFWHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8-11(7-14-15-8)10-5-3-4-6-12(10)18-9(2)13(16)17/h3-7,9H,1-2H3,(H,14,15)(H,16,17).
What are the key properties of 2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid?
2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid has a molecular weight of 246.27 g/mol, XLogP of 2.24, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(5-methyl-1H-pyrazol-4-yl)phenoxy]propanoic acid is sourced from PubChem (CID 122571803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).