ethyl 2-(4-amino-1H-pyrazol-1-yl)-2-methylpropanoate

• ChemBase ID: 239564
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: n1(C(C(=O)OCC)(C)C)ncc(c1)N
• Canonical SMILES: CCOC(=O)C(n1ncc(c1)N)(C)C
• InChI: InChI=1S/C9H15N3O2/c1-4-14-8(13)9(2,3)12-6-7(10)5-11-12/h5-6H,4,10H2,1-3H3
• InChIKey: JOJGMFNKAFSGNT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 2-(4-amino-1H-pyrazol-1-yl)-2-methylpropanoate
• IUPAC Traditional name: ethyl 2-(4-aminopyrazol-1-yl)-2-methylpropanoate
• Synonyms: ethyl 2-(4-amino-1H-pyrazol-1-yl)-2-methylpropanoate

Database IDs

• MDL Number: MFCD22378760
• PubChem SID: 164295474
• PubChem CID: 71756434

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.55436736
• LogD (pH = 7.4): 0.554395
• Log P: 0.5543954
• Molar Refractivity: 64.4713 cm^3
• Polarizability: 20.12148 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.583

Product Information

• Purity: 95%