5-(dimethylamino)-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde

• ChemBase ID: 267559
• Molecular Formular: C11H19N3O
• Molecular Mass: 209.28806
• Monoisotopic Mass: 209.15281224
• SMILES: n1(c(c(c(n1)C)C=O)N(C)C)CC(C)C
• Canonical SMILES: O=Cc1c(C)nn(c1N(C)C)CC(C)C
• InChI: InChI=1S/C11H19N3O/c1-8(2)6-14-11(13(4)5)10(7-15)9(3)12-14/h7-8H,6H2,1-5H3
• InChIKey: BJBSYMVIKBENOL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-(dimethylamino)-3-methyl-1-(2-methylpropyl)pyrazole-4-carbaldehyde
• Synonyms: 5-(dimethylamino)-3-methyl-1-(2-methylpropyl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD18838653
• PubChem SID: 164323469
• PubChem CID: 54592558

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6818464
• LogD (pH = 7.4): 1.6865561
• Log P: 1.6866164
• Molar Refractivity: 73.563 cm^3
• Polarizability: 22.904024 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 2.024

Product Information

• Purity: 95%