2-{[(trimethyl-1H-pyrazol-4-yl)methyl]amino}ethan-1-ol

• ChemBase ID: 28351
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: c1(c(n(nc1C)C)C)CNCCO
• Canonical SMILES: OCCNCc1c(C)nn(c1C)C
• InChI: InChI=1S/C9H17N3O/c1-7-9(6-10-4-5-13)8(2)12(3)11-7/h10,13H,4-6H2,1-3H3
• InChIKey: OVMWNXWEEXGYLR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-{[(trimethyl-1H-pyrazol-4-yl)methyl]amino}ethan-1-ol
• IUPAC Traditional name: 2-{[(trimethylpyrazol-4-yl)methyl]amino}ethanol
• Synonyms: 2-{[(1,3,5-Trimethyl-1H-pyrazol-4-yl)methyl]-amino}ethanol; 2-{[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]amino}ethanol

Database IDs

• CAS Number: 400877-08-9
• MDL Number: MFCD08691729
• PubChem SID: 160991658
• PubChem CID: 16490819

CALCULATED PROPERTIES

• Acid pKa: 15.601624
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.3092813
• LogD (pH = 7.4): -1.6970644
• Log P: -0.3997158
• Molar Refractivity: 64.2429 cm^3
• Polarizability: 20.089657 Å^3
• Polar Surface Area: 50.08 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false