2-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)ethan-1-amine

• ChemBase ID: 307517
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1n(c(c(c1C)CCN)C)CC
• Canonical SMILES: NCCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C9H17N3/c1-4-12-8(3)9(5-6-10)7(2)11-12/h4-6,10H2,1-3H3
• InChIKey: NFHRVFQYIGFFNZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1015846-20-4
• MDL Number: MFCD06804128

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.5002725
• LogD (pH = 7.4): -1.6901419
• Log P: 0.503275
• Molar Refractivity: 62.6796 cm^3
• Polarizability: 19.392525 Å^3
• Polar Surface Area: 43.84 Å^2