4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid

C14H16N2O3 — CID 146135655

IUPAC4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid
SMILESCn1nccc1-c1cccc(OCCCC(=O)O)c1
InChIInChI=1S/C14H16N2O3/c1-16-13(7-8-15-16)11-4-2-5-12(10-11)19-9-3-6-14(17)18/h2,4-5,7-8,10H,3,6,9H2,1H3,(H,17,18)
InChIKeyHTKFYXYVMAKRTD-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.33
Rot. Bonds6

About 4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid

4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid (PubChem CID 146135655) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is 4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid.

Molecular Properties

Compound Name4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid
PubChem CID146135655
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Name4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid
SMILESCn1nccc1-c1cccc(OCCCC(=O)O)c1
InChIInChI=1S/C14H16N2O3/c1-16-13(7-8-15-16)11-4-2-5-12(10-11)19-9-3-6-14(17)18/h2,4-5,7-8,10H,3,6,9H2,1H3,(H,17,18)
InChIKeyHTKFYXYVMAKRTD-UHFFFAOYSA-N
XLogP2.33
TPSA64.35 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.33
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-methyl-5-(3-phenylmethoxyphenyl)pyrazole
CID 175709836
3-(2-methylpyrazol-3-yl)benzoate
CID 42556015
4-[3-(2-cyclopentyloxy-3-pyridinyl)phenoxy]butanoic acid
CID 121447444
2-[3-(2-methylpyrazol-3-yl)phenyl]ethanol
CID 171393091
4-[4-[3-(2-methylpyrazol-3-yl)propanoylamino]phenoxy]butanoic acid
CID 120530793
3-[2-[2-(2-methylpyrazol-3-yl)phenoxy]ethoxy]propanoic acid
CID 167855101
3-[3-(1,3,4-oxadiazol-2-yl)phenoxy]propanoic acid
CID 39103106
6-(3,5-diphenylphenoxy)hexanoic acid
CID 18987245
6-[4-[[6-(2-methylpyrazol-3-yl)-3-pyridinyl]oxy]butyl]pyridine-2-carboxylic acid
CID 154931119
3-methyl-4-[(2R)-1-[3-(2-methylpyrazol-3-yl)phenoxy]propan-2-yl]oxybenzonitrile
CID 138471483
3-[3-(2,5-dimethylphenyl)phenoxy]propanoic acid
CID 39369428
1-methyl-5-[3-[(3-methyloxetan-3-yl)methoxy]phenyl]pyrazole-3-carboxylic acid
CID 117487067

Frequently Asked Questions

What is the IUPAC name of 4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid?
The IUPAC name of 4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid (CID 146135655) is 4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid.
What is the SMILES notation for 4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid?
The canonical SMILES for 4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid is Cn1nccc1-c1cccc(OCCCC(=O)O)c1.
What is the InChIKey of 4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid?
The InChIKey is HTKFYXYVMAKRTD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-16-13(7-8-15-16)11-4-2-5-12(10-11)19-9-3-6-14(17)18/h2,4-5,7-8,10H,3,6,9H2,1H3,(H,17,18).
What are the key properties of 4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid?
4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid has a molecular weight of 260.29 g/mol, XLogP of 2.33, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-(2-methylpyrazol-3-yl)phenoxy]butanoic acid is sourced from PubChem (CID 146135655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).