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

• ChemBase ID: 18663
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: c1(c(nn(c1C)CC)C)C(N)C
• Canonical SMILES: CCn1nc(c(c1C)C(N)C)C
• InChI: InChI=1S/C9H17N3/c1-5-12-8(4)9(6(2)10)7(3)11-12/h6H,5,10H2,1-4H3
• InChIKey: QKZKNPUAVZUVON-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 936940-41-9
• MDL Number: MFCD06804119
• PubChem SID: 160981970
• PubChem CID: 6492780

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.3370836
• LogD (pH = 7.4): -1.2646755
• Log P: 0.6311888
• Molar Refractivity: 62.3434 cm^3
• Polarizability: 19.468071 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false