1-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine

• ChemBase ID: 310451
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1(c([nH]nc1C)C)C(N)C
• Canonical SMILES: CC(c1c(C)n[nH]c1C)N
• InChI: InChI=1S/C7H13N3/c1-4(8)7-5(2)9-10-6(7)3/h4H,8H2,1-3H3,(H,9,10)
• InChIKey: BDDVQOCZUMFMRH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine
• IUPAC Traditional name: 1-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine
• Synonyms: 1-(3,5-dimethyl-1H-pyrazol-4-yl)ethanamine

Database IDs

• MDL Number: MFCD04546279

CALCULATED PROPERTIES

• LogD (pH = 5.5): -2.82022
• LogD (pH = 7.4): -1.761823
• Log P: 0.15070476
• Molar Refractivity: 42.3788 cm^3
• Polarizability: 15.863379 Å^3
• Polar Surface Area: 54.7 Å^2
• H Acceptors: 2
• H Donor: 2