1-(furan-2-ylmethyl)-3-methyl-1H-pyrazol-5-amine

• ChemBase ID: 15207
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: n1(Cc2ccco2)nc(cc1N)C
• Canonical SMILES: Cc1nn(c(c1)N)Cc1ccco1
• InChI: InChI=1S/C9H11N3O/c1-7-5-9(10)12(11-7)6-8-3-2-4-13-8/h2-5H,6,10H2,1H3
• InChIKey: FFDJKHAMSFTBPZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(furan-2-ylmethyl)-3-methyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 2-(furan-2-ylmethyl)-5-methylpyrazol-3-amine
• Synonyms: 2-Furan-2-ylmethyl-5-methyl-2H-pyrazol-3-ylamine

Database IDs

• MDL Number: MFCD03627788
• PubChem SID: 160978514
• PubChem CID: 1080354

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.5534938
• LogD (pH = 7.4): 0.5772494
• Log P: 0.57756084
• Molar Refractivity: 60.5101 cm^3
• Polarizability: 18.266657 Å^3
• Polar Surface Area: 56.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false