2-[(1-ethyl-1H-pyrazol-5-yl)methoxy]acetic acid

• ChemBase ID: 283522
• Molecular Formular: C8H12N2O3
• Molecular Mass: 184.19248
• Monoisotopic Mass: 184.08479225
• SMILES: n1(c(ccn1)COCC(=O)O)CC
• Canonical SMILES: CCn1nccc1COCC(=O)O
• InChI: InChI=1S/C8H12N2O3/c1-2-10-7(3-4-9-10)5-13-6-8(11)12/h3-4H,2,5-6H2,1H3,(H,11,12)
• InChIKey: KGIXHKLHIFDARL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[(1-ethyl-1H-pyrazol-5-yl)methoxy]acetic acid
• IUPAC Traditional name: [(2-ethylpyrazol-3-yl)methoxy]acetic acid
• Synonyms: 2-[(1-ethyl-1H-pyrazol-5-yl)methoxy]acetic acid

Database IDs

• MDL Number: MFCD09859514
• PubChem SID: 180669053
• PubChem CID: 25248563

CALCULATED PROPERTIES

• Acid pKa: 3.5999353
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.8813696
• LogD (pH = 7.4): -3.3176017
• Log P: -0.10470081
• Molar Refractivity: 57.2392 cm^3
• Polarizability: 17.555063 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.064

Product Information

• Purity: 95%