ethyl 5-amino-1-(propan-2-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 275642
• Molecular Formular: C9H15N3O2
• Molecular Mass: 197.2343
• Monoisotopic Mass: 197.11642674
• SMILES: c1(c(cnn1C(C)C)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)C(C)C
• InChI: InChI=1S/C9H15N3O2/c1-4-14-9(13)7-5-11-12(6(2)3)8(7)10/h5-6H,4,10H2,1-3H3
• InChIKey: OFSRMXPYRMMISS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(propan-2-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-isopropylpyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-isopropyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD14609245
• PubChem SID: 164331552
• PubChem CID: 22762155

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4449074
• LogD (pH = 7.4): 1.445136
• Log P: 1.4451388
• Molar Refractivity: 64.8564 cm^3
• Polarizability: 20.025934 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.147

Product Information

• Purity: 95%