1-methyl-4-(pyrrolidin-2-yl)-1H-pyrazole

• ChemBase ID: 270287
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1(cn(nc1)C)C1NCCC1
• Canonical SMILES: Cn1ncc(c1)C1CCCN1
• InChI: InChI=1S/C8H13N3/c1-11-6-7(5-10-11)8-3-2-4-9-8/h5-6,8-9H,2-4H2,1H3
• InChIKey: VRQSNISBSWLYIN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09859200
• PubChem SID: 164326197
• PubChem CID: 25248267

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7966685
• LogD (pH = 7.4): -2.13555
• Log P: 0.42501923
• Molar Refractivity: 55.4206 cm^3
• Polarizability: 17.054497 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.049

Product Information

• Purity: 95%