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

• ChemBase ID: 250317
• Molecular Formular: C14H18N4
• Molecular Mass: 242.31952
• Monoisotopic Mass: 242.1531466
• SMILES: c1(/N=C(\c2ccccc2)/NC)n(ncc1)C(C)C
• Canonical SMILES: CN/C(=N/c1ccnn1C(C)C)/c1ccccc1
• InChI: InChI=1S/C14H18N4/c1-11(2)18-13(9-10-16-18)17-14(15-3)12-7-5-4-6-8-12/h4-11H,1-3H3,(H,15,17)
• InChIKey: KQIGIIARTPQUEH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07344325
• PubChem SID: 164306227
• PubChem CID: 7130901

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.73057294
• LogD (pH = 7.4): 0.8932738
• Log P: 2.5109549
• Molar Refractivity: 86.1028 cm^3
• Polarizability: 27.696146 Å^3
• Polar Surface Area: 42.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.344

Product Information

• Purity: 95%