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

• ChemBase ID: 17222
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: c1(c(n[nH]c1N)C)CC
• Canonical SMILES: CCc1c(N)[nH]nc1C
• InChI: InChI=1S/C6H11N3/c1-3-5-4(2)8-9-6(5)7/h3H2,1-2H3,(H3,7,8,9)
• InChIKey: YOQGVTQBADVJTC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 151521-79-8
• MDL Number: MFCD06751856; MFCD18809359
• PubChem SID: 160980529
• PubChem CID: 3159689

CALCULATED PROPERTIES

• Acid pKa: 15.833453
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.5903015
• LogD (pH = 7.4): 0.62667114
• Log P: 0.62715507
• Molar Refractivity: 37.9328 cm^3
• Polarizability: 13.637502 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false