1-(3,5-dimethyl-1H-pyrazol-1-yl)-3-[(furan-2-ylmethyl)amino]propan-2-ol

• ChemBase ID: 16920
• Molecular Formular: C13H19N3O2
• Molecular Mass: 249.30886
• Monoisotopic Mass: 249.14772686
• SMILES: n1(c(cc(n1)C)C)CC(CNCc1ccco1)O
• Canonical SMILES: OC(Cn1nc(cc1C)C)CNCc1ccco1
• InChI: InChI=1S/C13H19N3O2/c1-10-6-11(2)16(15-10)9-12(17)7-14-8-13-4-3-5-18-13/h3-6,12,14,17H,7-9H2,1-2H3
• InChIKey: BBKQXYSANRUXJD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1H-pyrazol-1-yl)-3-[(furan-2-ylmethyl)amino]propan-2-ol
• IUPAC Traditional name: 1-(3,5-dimethylpyrazol-1-yl)-3-[(furan-2-ylmethyl)amino]propan-2-ol
• Synonyms: 1-(3,5-Dimethyl-pyrazol-1-yl)-3-[(furan-2-ylmethyl)-amino]-propan-2-ol

Database IDs

• MDL Number: MFCD01853472
• PubChem SID: 160980227
• PubChem CID: 3157338

CALCULATED PROPERTIES

• Acid pKa: 14.36956
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.8992754
• LogD (pH = 7.4): -0.16435374
• Log P: 0.5220188
• Molar Refractivity: 80.393 cm^3
• Polarizability: 26.557398 Å^3
• Polar Surface Area: 63.22 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false