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

• ChemBase ID: 267558
• Molecular Formular: C10H17N3O
• Molecular Mass: 195.26148
• Monoisotopic Mass: 195.13716218
• SMILES: c1(c(n(nc1C(C)C)C)N(C)C)C=O
• Canonical SMILES: O=Cc1c(nn(c1N(C)C)C)C(C)C
• InChI: InChI=1S/C10H17N3O/c1-7(2)9-8(6-14)10(12(3)4)13(5)11-9/h6-7H,1-5H3
• InChIKey: SFTUSMHYANBCQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(dimethylamino)-1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde
• IUPAC Traditional name: 5-(dimethylamino)-3-isopropyl-1-methylpyrazole-4-carbaldehyde
• Synonyms: 5-(dimethylamino)-1-methyl-3-(propan-2-yl)-1H-pyrazole-4-carbaldehyde

Database IDs

• MDL Number: MFCD17167117
• PubChem SID: 164323468
• PubChem CID: 50986545

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 1.6826286
• LogD (pH = 7.4): 1.6857948
• Log P: 1.6858354
• Molar Refractivity: 69.0202 cm^3
• Polarizability: 21.065454 Å^3
• Polar Surface Area: 38.13 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.495

Product Information

• Purity: 95%