methyl 2-methyl-3-(1H-pyrazol-1-yl)propanoate

• ChemBase ID: 33416
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: n1(nccc1)CC(C(=O)OC)C
• Canonical SMILES: COC(=O)C(Cn1cccn1)C
• InChI: InChI=1S/C8H12N2O2/c1-7(8(11)12-2)6-10-5-3-4-9-10/h3-5,7H,6H2,1-2H3
• InChIKey: HZAQNPYNRRIGDW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 2-methyl-3-(1H-pyrazol-1-yl)propanoate
• IUPAC Traditional name: methyl 2-methyl-3-(pyrazol-1-yl)propanoate
• Synonyms: Methyl 2-methyl-3-(1H-pyrazol-1-yl)propanoate

Database IDs

• MDL Number: MFCD09473571
• PubChem SID: 160996723
• PubChem CID: 12971575

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.80484825
• LogD (pH = 7.4): 0.8049806
• Log P: 0.80498224
• Molar Refractivity: 55.089 cm^3
• Polarizability: 17.135607 Å^3
• Polar Surface Area: 44.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false