3,5-dimethyl-1-(2-methylprop-2-en-1-yl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 17647
• Molecular Formular: C10H14N2O
• Molecular Mass: 178.23096
• Monoisotopic Mass: 178.11061308
• SMILES: n1(c(c(c(n1)C)C=O)C)CC(=C)C
• Canonical SMILES: O=Cc1c(C)nn(c1C)CC(=C)C
• InChI: InChI=1S/C10H14N2O/c1-7(2)5-12-9(4)10(6-13)8(3)11-12/h6H,1,5H2,2-4H3
• InChIKey: BENSAAFMOSMIHX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-(2-methylprop-2-en-1-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 3,5-dimethyl-1-(2-methylprop-2-en-1-yl)pyrazole-4-carbaldehyde
• Synonyms: 3,5-Dimethyl-1-(2-methyl-allyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD07186516
• PubChem SID: 160980954
• PubChem CID: 3163610

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 1.4185332
• LogD (pH = 7.4): 1.4191431
• Log P: 1.4191508
• Molar Refractivity: 64.7313 cm^3
• Polarizability: 19.683006 Å^3
• Polar Surface Area: 34.89 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false