5-ethoxy-1H-pyrazol-3-amine

• ChemBase ID: 65762
• Molecular Formular: C5H9N3O
• Molecular Mass: 127.14446
• Monoisotopic Mass: 127.07456192
• SMILES: [nH]1nc(cc1OCC)N
• Canonical SMILES: CCOc1cc(n[nH]1)N
• InChI: InChI=1S/C5H9N3O/c1-2-9-5-3-4(6)7-8-5/h3H,2H2,1H3,(H3,6,7,8)
• InChIKey: APZOMEQIPIJVMW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethoxy-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-ethoxy-1H-pyrazol-3-amine
• Synonyms: 5-Ethoxy-1H-pyrazol-3-amine

Database IDs

• CAS Number: 117717-10-9
• MDL Number: MFCD16658941
• PubChem SID: 162031501
• PubChem CID: 19002249

CALCULATED PROPERTIES

• Acid pKa: 13.308347
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.31989822
• LogD (pH = 7.4): 0.331242
• Log P: 0.33138907
• Molar Refractivity: 35.2244 cm^3
• Polarizability: 12.660041 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%