3-[4-(propan-2-yl)phenyl]-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 35888
• Molecular Formular: C13H14N2O
• Molecular Mass: 214.26306
• Monoisotopic Mass: 214.11061308
• SMILES: c1(c(n[nH]c1)c1ccc(cc1)C(C)C)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1ccc(cc1)C(C)C
• InChI: InChI=1S/C13H14N2O/c1-9(2)10-3-5-11(6-4-10)13-12(8-16)7-14-15-13/h3-9H,1-2H3,(H,14,15)
• InChIKey: UPGZHZKLNLXQBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-[4-(propan-2-yl)phenyl]-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(4-isopropylphenyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(4-Isopropylphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD03834509
• PubChem SID: 160999195
• PubChem CID: 4138569

CALCULATED PROPERTIES

• Acid pKa: 12.765433
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 3.267974
• LogD (pH = 7.4): 3.2680147
• Log P: 3.268017
• Molar Refractivity: 65.2844 cm^3
• Polarizability: 25.463993 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false