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

• ChemBase ID: 250347
• Molecular Formular: C12H16N4S
• Molecular Mass: 248.34724
• Monoisotopic Mass: 248.10956753
• SMILES: c1(/N=C(\c2sccc2)/NC)n(ncc1)C(C)C
• Canonical SMILES: CN/C(=N/c1ccnn1C(C)C)/c1cccs1
• InChI: InChI=1S/C12H16N4S/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: FKJHEJBFOLCDOO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07346278
• PubChem SID: 164306257
• PubChem CID: 7130956

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.68098646
• LogD (pH = 7.4): 1.5337273
• Log P: 2.4238362
• Molar Refractivity: 82.9927 cm^3
• Polarizability: 26.35749 Å^3
• Polar Surface Area: 42.21 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.99

Product Information

• Purity: 95%