5-methyl-3,5-bis(4-methylpent-3-en-1-yl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde

• ChemBase ID: 180670
• Molecular Formular: C17H28N2O
• Molecular Mass: 276.41702
• Monoisotopic Mass: 276.22016353
• SMILES: N1(N=C(CC1(CCC=C(C)C)C)CCC=C(C)C)C=O
• Canonical SMILES: O=CN1N=C(CC1(C)CCC=C(C)C)CCC=C(C)C
• InChI: InChI=1S/C17H28N2O/c1-14(2)8-6-10-16-12-17(5,19(13-20)18-16)11-7-9-15(3)4/h8-9,13H,6-7,10-12H2,1-5H3
• InChIKey: XCJIPKCPRKVCIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methyl-3,5-bis(4-methylpent-3-en-1-yl)-4,5-dihydro-1H-pyrazole-1-carbaldehyde
• IUPAC Traditional name: 5-methyl-3,5-bis(4-methylpent-3-en-1-yl)-4H-pyrazole-1-carbaldehyde

Database IDs

• PubChem SID: 164236580
• PubChem CID: 3602272

CALCULATED PROPERTIES

• Polarizability: 32.77698 Å^3
• Polar Surface Area: 32.67 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true
• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 3.9931312
• LogD (pH = 7.4): 3.99331
• Log P: 3.9933121
• Molar Refractivity: 86.2754 cm^3

PROPERTIES

Product Information

• Classification: Rare Derivatives of Natural Compounds