methyl[2-(1H-pyrazol-1-yl)ethyl]amine

• ChemBase ID: 273224
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1(nccc1)CCNC
• Canonical SMILES: CNCCn1cccn1
• InChI: InChI=1S/C6H11N3/c1-7-4-6-9-5-2-3-8-9/h2-3,5,7H,4,6H2,1H3
• InChIKey: CUZNBROTVLFZKQ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl[2-(1H-pyrazol-1-yl)ethyl]amine
• IUPAC Traditional name: methyl[2-(pyrazol-1-yl)ethyl]amine
• Synonyms: methyl[2-(1H-pyrazol-1-yl)ethyl]amine; N-METHYL-2-(1H-PYRAZOL-1-YL)ETHANAMINE

Database IDs

• MDL Number: MFCD08701072
• PubChem SID: 164329134
• PubChem CID: 23006101

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.1654663
• LogD (pH = 7.4): -2.2699637
• Log P: 0.036702458
• Molar Refractivity: 47.6858 cm^3
• Polarizability: 14.103999 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.072

Product Information

• Purity: 95%; 98%