(3-ethyl-1H-pyrazol-5-yl)methanamine

• ChemBase ID: 273798
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1[nH]c(cc1CC)CN
• Canonical SMILES: CCc1n[nH]c(c1)CN
• InChI: InChI=1S/C6H11N3/c1-2-5-3-6(4-7)9-8-5/h3H,2,4,7H2,1H3,(H,8,9)
• InChIKey: QBUQWOXNOUFIGB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (3-ethyl-1H-pyrazol-5-yl)methanamine
• IUPAC Traditional name: (5-ethyl-2H-pyrazol-3-yl)methanamine
• Synonyms: (3-ethyl-1H-pyrazol-5-yl)methanamine

Database IDs

• MDL Number: MFCD08701010
• PubChem SID: 164329708
• PubChem CID: 23006039

CALCULATED PROPERTIES

• Acid pKa: 14.556244
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6772735
• LogD (pH = 7.4): -1.2165546
• Log P: 0.15510538
• Molar Refractivity: 37.3147 cm^3
• Polarizability: 14.1009245 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.0090

Product Information

• Purity: 95%