1-[4-(propan-2-yl)phenyl]-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 307129
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: n1(ncc(c1)C=O)c1ccc(cc1)C(C)C
• Canonical SMILES: O=Cc1cnn(c1)c1ccc(cc1)C(C)C
• InChI: InChI=1S/C13H14N2O/c1-10(2)12-3-5-13(6-4-12)15-8-11(9-16)7-14-15/h3-10H,1-2H3
• InChIKey: WNMZTFXCGJBJIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[4-(propan-2-yl)phenyl]-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(4-isopropylphenyl)pyrazole-4-carbaldehyde
• Synonyms: 1-(4-isopropylphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 1015845-83-6
• MDL Number: MFCD08691536

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.0165672
• LogD (pH = 7.4): 3.0165758
• Log P: 3.0165758
• Molar Refractivity: 65.1945 cm^3
• Polarizability: 24.761354 Å^3
• Polar Surface Area: 34.89 Å^2