1-methyl-4-(pyrrolidin-3-yl)-1H-pyrazole

• ChemBase ID: 275928
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: c1(cn(nc1)C)C1CNCC1
• Canonical SMILES: Cn1ncc(c1)C1CNCC1
• InChI: InChI=1S/C8H13N3/c1-11-6-8(5-10-11)7-2-3-9-4-7/h5-7,9H,2-4H2,1H3
• InChIKey: LLIDKFDJRJTVSN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD16668035
• PubChem SID: 164331838
• PubChem CID: 54593929

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0986814
• LogD (pH = 7.4): -2.8712723
• Log P: 0.13955586
• Molar Refractivity: 55.7044 cm^3
• Polarizability: 16.979105 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.181

Product Information

• Purity: 95%