2-(trimethyl-1H-pyrazol-1-yl)ethan-1-amine

• ChemBase ID: 308997
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: n1(nc(c(c1C)C)C)CCN
• Canonical SMILES: NCCn1nc(c(c1C)C)C
• InChI: InChI=1S/C8H15N3/c1-6-7(2)10-11(5-4-9)8(6)3/h4-5,9H2,1-3H3
• InChIKey: LZVMGQKKGYOOEM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-(trimethyl-1H-pyrazol-1-yl)ethan-1-amine
• IUPAC Traditional name: 2-(trimethylpyrazol-1-yl)ethanamine
• Synonyms: 2-(3,4,5-trimethyl-1H-pyrazol-1-yl)ethanamine

Database IDs

• CAS Number: 773052-15-6
• MDL Number: MFCD07395637

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.553735
• LogD (pH = 7.4): -1.7251443
• Log P: 0.44847494
• Molar Refractivity: 57.6936 cm^3
• Polarizability: 17.55068 Å^3
• Polar Surface Area: 43.84 Å^2