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

• ChemBase ID: 76166
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1c(ccn1C)C(C)N
• Canonical SMILES: Cn1ccc(n1)C(N)C
• InChI: InChI=1S/C6H11N3/c1-5(7)6-3-4-9(2)8-6/h3-5H,7H2,1-2H3
• InChIKey: IZJQTFALMLLZQJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969727
• PubChem SID: 162041078
• PubChem CID: 19616543

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5963764
• LogD (pH = 7.4): -1.0612539
• Log P: 0.17711045
• Molar Refractivity: 47.4065 cm^3
• Polarizability: 14.100674 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant