1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-2-one

• ChemBase ID: 58675
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: [nH]1c(c(c(n1)C)CC(=O)C)C
• Canonical SMILES: CC(=O)Cc1c(C)n[nH]c1C
• InChI: InChI=1S/C8H12N2O/c1-5(11)4-8-6(2)9-10-7(8)3/h4H2,1-3H3,(H,9,10)
• InChIKey: RLNUZSMCJBZMAT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-2-one
• IUPAC Traditional name: 1-(3,5-dimethyl-1H-pyrazol-4-yl)propan-2-one
• Synonyms: 1-(3,5-Dimethyl-1H-pyrazol-4-yl)acetone

Database IDs

• MDL Number: MFCD08445346
• PubChem SID: 162063438
• PubChem CID: 16762491

CALCULATED PROPERTIES

• Acid pKa: 13.992574
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 0.57260126
• LogD (pH = 7.4): 0.5756954
• Log P: 0.5757351
• Molar Refractivity: 44.3453 cm^3
• Polarizability: 16.258825 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false