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

• ChemBase ID: 807581
• Molecular Formular: C7H10N2O
• Molecular Mass: 138.1671
• Monoisotopic Mass: 138.07931295
• SMILES: [nH]1nc(c(c1)C=O)C(C)C
• Canonical SMILES: O=Cc1c[nH]nc1C(C)C
• InChI: InChI=1S/C7H10N2O/c1-5(2)7-6(4-10)3-8-9-7/h3-5H,1-2H3,(H,8,9)
• InChIKey: YNHUJFLTICZPOY-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3-isopropyl-1H-pyrazole-4-carbaldehyde
• Synonyms: 3-ISOPROPYL-1H-PYRAZOLE-4-CARBALDEHYDE

CALCULATED PROPERTIES

• Acid pKa: 11.294897
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.3646326
• LogD (pH = 7.4): 1.3647671
• Log P: 1.3648244
• Molar Refractivity: 40.1223 cm^3
• Polarizability: 14.488967 Å^3
• Polar Surface Area: 45.75 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%