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

• ChemBase ID: 246563
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1c(c(cn1C)N)CC
• Canonical SMILES: CCc1nn(cc1N)C
• InChI: InChI=1S/C6H11N3/c1-3-6-5(7)4-9(2)8-6/h4H,3,7H2,1-2H3
• InChIKey: UKABDLDJXDRWRP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD08700617
• PubChem SID: 164302473
• PubChem CID: 23005648

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.40372577
• LogD (pH = 7.4): 0.4040814
• Log P: 0.40408593
• Molar Refractivity: 48.8802 cm^3
• Polarizability: 13.636958 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.22

Product Information

• Purity: 95%