3,5-dimethyl-4-(pyrrolidin-2-yl)-1H-pyrazole

• ChemBase ID: 244250
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: c1(c([nH]nc1C)C)C1NCCC1
• Canonical SMILES: Cc1[nH]nc(c1C1CCCN1)C
• InChI: InChI=1S/C9H15N3/c1-6-9(7(2)12-11-6)8-4-3-5-10-8/h8,10H,3-5H2,1-2H3,(H,11,12)
• InChIKey: JFSZUEYFPBWDIE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-4-(pyrrolidin-2-yl)-1H-pyrazole
• IUPAC Traditional name: 3,5-dimethyl-4-(pyrrolidin-2-yl)-1H-pyrazole
• Synonyms: 3,5-dimethyl-4-(pyrrolidin-2-yl)-1H-pyrazole

Database IDs

• MDL Number: MFCD22068366
• PubChem SID: 164300160
• PubChem CID: 71695426

CALCULATED PROPERTIES

• Acid pKa: 15.015964
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5933938
• LogD (pH = 7.4): -1.9908354
• Log P: 0.6322747
• Molar Refractivity: 49.9458 cm^3
• Polarizability: 18.818287 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.471

Product Information

• Purity: 95%