4-methyl-3-(5-methylfuran-2-yl)-1H-pyrazol-5-amine

• ChemBase ID: 241122
• Molecular Formular: C9H11N3O
• Molecular Mass: 177.20314
• Monoisotopic Mass: 177.09021199
• SMILES: c1(c(c([nH]n1)N)C)c1oc(cc1)C
• Canonical SMILES: Cc1ccc(o1)c1n[nH]c(c1C)N
• InChI: InChI=1S/C9H11N3O/c1-5-3-4-7(13-5)8-6(2)9(10)12-11-8/h3-4H,1-2H3,(H3,10,11,12)
• InChIKey: RJOYYRFUJXFWTI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-methyl-3-(5-methylfuran-2-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 4-methyl-5-(5-methylfuran-2-yl)-2H-pyrazol-3-amine
• Synonyms: 4-methyl-3-(5-methylfuran-2-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD11105147
• PubChem SID: 164297032
• PubChem CID: 28283195

CALCULATED PROPERTIES

• Acid pKa: 14.878151
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 1.342221
• LogD (pH = 7.4): 1.3440762
• Log P: 1.3440999
• Molar Refractivity: 51.0451 cm^3
• Polarizability: 19.62229 Å^3
• Polar Surface Area: 67.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.766

Product Information

• Purity: 95%