1-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine

• ChemBase ID: 278725
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: c1(cn(nc1)C)C(N)C
• Canonical SMILES: Cn1ncc(c1)C(N)C
• InChI: InChI=1S/C6H11N3/c1-5(7)6-3-8-9(2)4-6/h3-5H,7H2,1-2H3
• InChIKey: KIPVVJYELYMMQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1-methylpyrazol-4-yl)ethanamine
• Synonyms: 1-(1-methyl-1H-pyrazol-4-yl)ethan-1-amine; 1-(1-methyl-1H-pyrazol-4-yl)ethanamine

Database IDs

• CAS Number: 911788-33-5
• MDL Number: MFCD05864498
• PubChem SID: 164334635
• PubChem CID: 23005782

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0246854
• LogD (pH = 7.4): -1.9537463
• Log P: -0.056550667
• Molar Refractivity: 47.8536 cm^3
• Polarizability: 14.099707 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.482

Product Information

• Purity: 95%; 98%