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

• ChemBase ID: 37933
• Molecular Formular: C9H15N3
• Molecular Mass: 165.2355
• Monoisotopic Mass: 165.1265975
• SMILES: n1c(cc(n1C)C)C1NCCC1
• Canonical SMILES: Cn1nc(cc1C)C1CCCN1
• InChI: InChI=1S/C9H15N3/c1-7-6-9(11-12(7)2)8-4-3-5-10-8/h6,8,10H,3-5H2,1-2H3
• InChIKey: CVYNRTWNQATPEI-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09701948
• PubChem SID: 161001240
• PubChem CID: 25220774

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.2801294
• LogD (pH = 7.4): -1.0383028
• Log P: 0.8582417
• Molar Refractivity: 60.1232 cm^3
• Polarizability: 18.81861 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false