2-(5-methyl-1H-pyrazol-1-yl)ethan-1-amine

• ChemBase ID: 16918
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1(c(ccn1)C)CCN
• Canonical SMILES: NCCn1nccc1C
• InChI: InChI=1S/C6H11N3/c1-6-2-4-8-9(6)5-3-7/h2,4H,3,5,7H2,1H3
• InChIKey: PWGUGJCHHQGZGX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(5-methyl-1H-pyrazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(5-methylpyrazol-1-yl)ethanamine
• Synonyms: 2-(5-Methyl-pyrazol-1-yl)-ethylamine; 2-(5-methyl-1H-pyrazol-1-yl)ethanamine

Database IDs

• CAS Number: 101395-72-6
• MDL Number: MFCD05053631
• PubChem SID: 160980225
• PubChem CID: 3157298

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1967275
• LogD (pH = 7.4): -2.369923
• Log P: -0.19631661
• Molar Refractivity: 48.0609 cm^3
• Polarizability: 14.024939 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