1,3-dimethyl-4-(pyrrolidin-2-yl)-1H-pyrazole

• ChemBase ID: 237919
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: c1(c(nn(c1)C)C)C1NCCC1
• Canonical SMILES: Cn1nc(c(c1)C1CCCN1)C
• InChI: InChI=1S/C9H15N3/c1-7-8(6-12(2)11-7)9-4-3-5-10-9/h6,9-10H,3-5H2,1-2H3
• InChIKey: IUNGWTMPLYCVBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-4-(pyrrolidin-2-yl)-1H-pyrazole
• IUPAC Traditional name: 1,3-dimethyl-4-(pyrrolidin-2-yl)pyrazole
• Synonyms: 1,3-dimethyl-4-(pyrrolidin-2-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD22068405
• PubChem SID: 164293829
• PubChem CID: 71695428

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6662323
• LogD (pH = 7.4): -2.0182383
• Log P: 0.5563894
• Molar Refractivity: 60.0121 cm^3
• Polarizability: 18.816303 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.268

Product Information

• Purity: 95%