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

• ChemBase ID: 33862
• Molecular Formular: C8H15N3
• Molecular Mass: 153.2248
• Monoisotopic Mass: 153.1265975
• SMILES: c1(c(n(nc1C)CC)C)CN
• Canonical SMILES: NCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C8H15N3/c1-4-11-7(3)8(5-9)6(2)10-11/h4-5,9H2,1-3H3
• InChIKey: YTTHMHICPSKVKX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (1-ethyl-3,5-dimethylpyrazol-4-yl)methanamine
• Synonyms: (1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methanamine; 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methanamine; (1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methylamine

Database IDs

• CAS Number: 936940-14-6
• MDL Number: MFCD02055727
• PubChem SID: 160997169
• PubChem CID: 16394814

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7125957
• LogD (pH = 7.4): -1.4646288
• Log P: 0.21461375
• Molar Refractivity: 57.9246 cm^3
• Polarizability: 17.625076 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.176

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%