1-(2-hydroxyethyl)-3-methyl-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 143808
• Molecular Formular: C7H10N2O2
• Molecular Mass: 154.1665
• Monoisotopic Mass: 154.07422757
• SMILES: Cc1c(cn(n1)CCO)C=O
• Canonical SMILES: OCCn1cc(c(n1)C)C=O
• InChI: InChI=1S/C7H10N2O2/c1-6-7(5-11)4-9(8-6)2-3-10/h4-5,10H,2-3H2,1H3
• InChIKey: QUSLPCAYDROTTE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(2-hydroxyethyl)-3-methyl-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 1-(2-hydroxyethyl)-3-methylpyrazole-4-carbaldehyde
• Synonyms: 1-(2-Hydroxyethyl)-3-methyl-1H-pyrazole-4-carbaldehyde; 1-(2-hydroxyethyl)-3-methyl-1H-pyrazole-4-carbaldehyde

Database IDs

• CAS Number: 1177321-94-6
• MDL Number: MFCD09864400
• PubChem SID: 162238025
• PubChem CID: 28064317

CALCULATED PROPERTIES

• Acid pKa: 15.395466
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.44532046
• LogD (pH = 7.4): -0.44512612
• Log P: -0.4451236
• Molar Refractivity: 52.4292 cm^3
• Polarizability: 15.072248 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Empirical Formula (Hill Notation): C7H10N2O2

DETAILS

Sigma Aldrich - CBR00292

Other Notes
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Legal Information
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