2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid

C14H16N2O4 — CID 116800060

IUPAC2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid
SMILESCCn1cc(OCCOc2ccccc2C(=O)O)cn1
InChIInChI=1S/C14H16N2O4/c1-2-16-10-11(9-15-16)19-7-8-20-13-6-4-3-5-12(13)14(17)18/h3-6,9-10H,2,7-8H2,1H3,(H,17,18)
InChIKeyOGABFQSBWZRAKZ-UHFFFAOYSA-N
MW276.29 g/mol
LogP2.06
Rot. Bonds7

About 2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid

2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid (PubChem CID 116800060) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is 2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid.

Molecular Properties

Compound Name2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid
PubChem CID116800060
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Name2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid
SMILESCCn1cc(OCCOc2ccccc2C(=O)O)cn1
InChIInChI=1S/C14H16N2O4/c1-2-16-10-11(9-15-16)19-7-8-20-13-6-4-3-5-12(13)14(17)18/h3-6,9-10H,2,7-8H2,1H3,(H,17,18)
InChIKeyOGABFQSBWZRAKZ-UHFFFAOYSA-N
XLogP2.06
TPSA73.58 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 52.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-ethoxyphenoxy)ethoxy]benzoic acid
CID 20992517
1-[2-(1-ethylpyrazol-4-yl)oxyphenyl]propan-1-one
CID 116801587
2-(2-propanoyloxyethoxy)benzoic acid
CID 141005328
2-[3-(4-chloropyrazol-1-yl)propoxy]benzoic acid
CID 55179546
2-[2-[4-(dimethylsulfamoyl)pyrazol-1-yl]ethoxy]benzoic acid
CID 138001967
2-(4-phenoxybutoxy)benzoic acid
CID 67413317
methyl 2-[(1-ethylpyrazol-4-yl)oxymethyl]benzoate
CID 116800061
2-ethoxybenzoic acid;zinc
CID 172723273
2-[2-[2-(2-carboxyphenoxy)ethoxy]ethoxy]benzoic acid
CID 2215647
2-nonoxybenzoic acid;zinc
CID 70396181
2-ethoxy-N-[(1-ethylpyrazol-4-yl)methyl]benzamide
CID 19290746
2-butoxybenzoic acid;carbonic acid
CID 137455653

Frequently Asked Questions

What is the IUPAC name of 2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid?
The IUPAC name of 2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid (CID 116800060) is 2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid.
What is the SMILES notation for 2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid?
The canonical SMILES for 2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid is CCn1cc(OCCOc2ccccc2C(=O)O)cn1.
What is the InChIKey of 2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid?
The InChIKey is OGABFQSBWZRAKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O4/c1-2-16-10-11(9-15-16)19-7-8-20-13-6-4-3-5-12(13)14(17)18/h3-6,9-10H,2,7-8H2,1H3,(H,17,18).
What are the key properties of 2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid?
2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid has a molecular weight of 276.29 g/mol, XLogP of 2.06, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(1-ethylpyrazol-4-yl)oxyethoxy]benzoic acid is sourced from PubChem (CID 116800060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).