3-ethyl-4-methyl-1H-pyrazol-5-amine

• ChemBase ID: 272359
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: c1(c([nH]nc1CC)N)C
• Canonical SMILES: CCc1n[nH]c(c1C)N
• InChI: InChI=1S/C6H11N3/c1-3-5-4(2)6(7)9-8-5/h3H2,1-2H3,(H3,7,8,9)
• InChIKey: KPWCURLGTSCHNE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-ethyl-4-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-ethyl-4-methyl-2H-pyrazol-3-amine
• Synonyms: 3-ethyl-4-methyl-1H-pyrazol-5-amine

Database IDs

• CAS Number: 91468-85-8
• MDL Number: MFCD02245569; MFCD20489040
• PubChem SID: 164328269
• PubChem CID: 3134941

CALCULATED PROPERTIES

• Acid pKa: 15.888389
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.85112876
• LogD (pH = 7.4): 0.88270444
• Log P: 0.88312227
• Molar Refractivity: 37.9587 cm^3
• Polarizability: 13.637763 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.048

Product Information

• Purity: 95%