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

• ChemBase ID: 281659
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1(cn(nc1)CC)C(N)C
• Canonical SMILES: CCn1ncc(c1)C(N)C
• InChI: InChI=1S/C7H13N3/c1-3-10-5-7(4-9-10)6(2)8/h4-6H,3,8H2,1-2H3
• InChIKey: FVEXVBVWVVFGAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1-ethyl-1H-pyrazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 1-(1-ethylpyrazol-4-yl)ethanamine
• Synonyms: 1-(1-ethyl-1H-pyrazol-4-yl)ethanamine

Database IDs

• MDL Number: MFCD08700765
• PubChem SID: 180667190
• PubChem CID: 23005785

CALCULATED PROPERTIES

• Molar Refractivity: 52.6022 cm^3
• Polarizability: 15.942063 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6674643
• LogD (pH = 7.4): -1.5942299
• Log P: 0.3002573

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.047

Product Information

• Purity: 95%