2-(3-methyl-1H-pyrazol-1-yl)ethan-1-amine

• ChemBase ID: 23996
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1n(ccc1C)CCN
• Canonical SMILES: Cc1ccn(n1)CCN
• InChI: InChI=1S/C6H11N3/c1-6-2-4-9(8-6)5-3-7/h2,4H,3,5,7H2,1H3
• InChIKey: UMRSLQAZFZWQKA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(3-methyl-1H-pyrazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(3-methylpyrazol-1-yl)ethanamine
• Synonyms: 2-(3-Methyl-pyrazol-1-yl)-ethylamine; 2-(3-methyl-1H-pyrazol-1-yl)ethanamine

Database IDs

• CAS Number: 62821-90-3
• MDL Number: MFCD01822277
• PubChem SID: 160987303
• PubChem CID: 3157297

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2654812
• LogD (pH = 7.4): -2.438426
• Log P: -0.26450777
• Molar Refractivity: 47.5027 cm^3
• Polarizability: 14.023607 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false