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

• ChemBase ID: 76584
• Molecular Formular: C10H8N2O2
• Molecular Mass: 188.18272
• Monoisotopic Mass: 188.05857751
• SMILES: n1c(c2cc(ccc2)O)c(c[nH]1)C=O
• Canonical SMILES: O=Cc1c[nH]nc1c1cccc(c1)O
• InChI: InChI=1S/C10H8N2O2/c13-6-8-5-11-12-10(8)7-2-1-3-9(14)4-7/h1-6,14H,(H,11,12)
• InChIKey: XUQTWETXPMIQRW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3-hydroxyphenyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-(3-hydroxyphenyl)-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-(3-Hydroxyphenyl)-1H-pyrazole-4-carboxaldehyde

Database IDs

• MDL Number: MFCD05258770
• PubChem SID: 162041488
• PubChem CID: 4912753

CALCULATED PROPERTIES

• Acid pKa: 9.543577
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 1.719368
• LogD (pH = 7.4): 1.7163522
• Log P: 1.7194425
• Molar Refractivity: 53.0745 cm^3
• Polarizability: 20.588585 Å^3
• Polar Surface Area: 65.98 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: Irritant