methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate

• ChemBase ID: 250781
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c([nH]nc1C)C)CC(=O)OC
• Canonical SMILES: COC(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C8H12N2O2/c1-5-7(4-8(11)12-3)6(2)10-9-5/h4H2,1-3H3,(H,9,10)
• InChIKey: WHKGHOQWAPGILZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
• IUPAC Traditional name: methyl 2-(3,5-dimethyl-1H-pyrazol-4-yl)acetate
• Synonyms: methyl (3,5-dimethyl-1H-pyrazol-4-yl)acetate

Database IDs

• CAS Number: 56699-23-1
• MDL Number: MFCD07685912
• PubChem SID: 164306691
• PubChem CID: 7131483

CALCULATED PROPERTIES

• Acid pKa: 14.100538
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.38896737
• LogD (pH = 7.4): 0.3919652
• Log P: 0.39200366
• Molar Refractivity: 45.5633 cm^3
• Polarizability: 16.980696 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 52 - 54°C
• Hydrophobicity(logP): 0.357

Product Information

• Purity: 95%