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

• ChemBase ID: 283547
• Molecular Formular: C7H10N2O3
• Molecular Mass: 170.1659
• Monoisotopic Mass: 170.06914219
• SMILES: n1(c(ccn1)COCC(=O)O)C
• Canonical SMILES: Cn1nccc1COCC(=O)O
• InChI: InChI=1S/C7H10N2O3/c1-9-6(2-3-8-9)4-12-5-7(10)11/h2-3H,4-5H2,1H3,(H,10,11)
• InChIKey: PZPZPYKHTXLPNO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09859511
• PubChem SID: 180669078
• PubChem CID: 25248560

CALCULATED PROPERTIES

• Acid pKa: 3.4774768
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.3651772
• LogD (pH = 7.4): -3.71489
• Log P: -0.49816933
• Molar Refractivity: 52.4906 cm^3
• Polarizability: 15.736727 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.465

Product Information

• Purity: 95%