3-(3,5-dimethyl-1H-pyrazol-1-yl)propanal

• ChemBase ID: 307350
• Molecular Formular: C8H12N2O
• Molecular Mass: 152.19368
• Monoisotopic Mass: 152.09496301
• SMILES: n1n(c(cc1C)C)CCC=O
• Canonical SMILES: Cc1cc(nn1CCC=O)C
• InChI: InChI=1S/C8H12N2O/c1-7-6-8(2)10(9-7)4-3-5-11/h5-6H,3-4H2,1-2H3
• InChIKey: YRWRIZNHJBFNDL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(3,5-dimethyl-1H-pyrazol-1-yl)propanal
• IUPAC Traditional name: 3-(3,5-dimethylpyrazol-1-yl)propanal
• Synonyms: 3-(3,5-dimethyl-1H-pyrazol-1-yl)propanal

Database IDs

• CAS Number: 947404-89-9
• MDL Number: MFCD01993063

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 0.28538224
• LogD (pH = 7.4): 0.2883788
• Log P: 0.28841716
• Molar Refractivity: 54.5612 cm^3
• Polarizability: 16.26087 Å^3
• Polar Surface Area: 34.89 Å^2