(E)-N-methyl-N'-[1-(propan-2-yl)-1H-pyrazol-5-yl]furan-2-carboximidamide

• ChemBase ID: 250346
• Molecular Formular: C12H16N4O
• Molecular Mass: 232.28164
• Monoisotopic Mass: 232.13241115
• SMILES: c1(/N=C(\c2occc2)/NC)n(ncc1)C(C)C
• Canonical SMILES: CN/C(=N/c1ccnn1C(C)C)/c1ccco1
• InChI: InChI=1S/C12H16N4O/c1-9(2)16-11(6-7-14-16)15-12(13-3)10-5-4-8-17-10/h4-9H,1-3H3,(H,13,15)
• InChIKey: KFMKLNJWWFUWOZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (E)-N-methyl-N'-[1-(propan-2-yl)-1H-pyrazol-5-yl]furan-2-carboximidamide
• IUPAC Traditional name: (E)-N'-(2-isopropylpyrazol-3-yl)-N-methylfuran-2-carboximidamide
• Synonyms: N'-(1-isopropyl-1H-pyrazol-5-yl)-N-methylfuran-2-carboximidamide

Database IDs

• MDL Number: MFCD07346276
• PubChem SID: 164306256
• PubChem CID: 7130955

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.05991366
• LogD (pH = 7.4): 1.3097026
• Log P: 1.5712014
• Molar Refractivity: 78.4937 cm^3
• Polarizability: 24.570364 Å^3
• Polar Surface Area: 55.35 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 233 - 235°C
• Hydrophobicity(logP): 2.52

Product Information

• Purity: 95%