[2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]diethylamine

• ChemBase ID: 91396
• Molecular Formular: C11H21N3
• Molecular Mass: 195.30454
• Monoisotopic Mass: 195.17354769
• SMILES: [nH]1nc(C)c(c1C)CCN(CC)CC
• Canonical SMILES: CCN(CCc1c(C)n[nH]c1C)CC
• InChI: InChI=1S/C11H21N3/c1-5-14(6-2)8-7-11-9(3)12-13-10(11)4/h5-8H2,1-4H3,(H,12,13)
• InChIKey: AUUBPLZAPPKTLM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]diethylamine
• IUPAC Traditional name: [2-(3,5-dimethyl-1H-pyrazol-4-yl)ethyl]diethylamine
• Synonyms: 3,5-Dimethyl-4'-(N,N-diethyl-aminoethyl)-1H-pyrazole

Database IDs

• MDL Number: MFCD00462537
• PubChem SID: 162078095
• PubChem CID: 3253319

CALCULATED PROPERTIES

• Acid pKa: 16.278593
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -1.8377287
• LogD (pH = 7.4): -0.5634571
• Log P: 1.5520352
• Molar Refractivity: 62.2815 cm^3
• Polarizability: 23.162767 Å^3
• Polar Surface Area: 31.92 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant