3-(3-methoxyphenyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 35221
• Molecular Formular: C11H10N2O2
• Molecular Mass: 202.2093
• Monoisotopic Mass: 202.07422757
• SMILES: c1(c(n[nH]c1)c1cc(OC)ccc1)C=O
• Canonical SMILES: COc1cccc(c1)c1n[nH]cc1C=O
• InChI: InChI=1S/C11H10N2O2/c1-15-10-4-2-3-8(5-10)11-9(7-14)6-12-13-11/h2-7H,1H3,(H,12,13)
• InChIKey: MQLANCBGBSRAKS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(3-methoxyphenyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(3-Methoxyphenyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD10691987; MFCD05181513
• PubChem SID: 160998528
• PubChem CID: 6483841

CALCULATED PROPERTIES

• Acid pKa: 12.692927
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.8653011
• LogD (pH = 7.4): 1.8653339
• Log P: 1.8653365
• Molar Refractivity: 57.5568 cm^3
• Polarizability: 22.50485 Å^3
• Polar Surface Area: 54.98 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): 2.492

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%