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

• ChemBase ID: 57579
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: n1(c(c(c(n1)C)CC)C)CCN
• Canonical SMILES: NCCn1nc(c(c1C)CC)C
• InChI: InChI=1S/C9H17N3/c1-4-9-7(2)11-12(6-5-10)8(9)3/h4-6,10H2,1-3H3
• InChIKey: HKOVPOLLMYNWQT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 562815-62-7
• MDL Number: MFCD12030901
• PubChem SID: 162062342
• PubChem CID: 45791231

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.109073
• LogD (pH = 7.4): -1.2805743
• Log P: 0.89304364
• Molar Refractivity: 62.2946 cm^3
• Polarizability: 19.393108 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false