3-(pyrrolidin-2-yl)-1H-pyrazole

• ChemBase ID: 243661
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: n1c(cc[nH]1)C1NCCC1
• Canonical SMILES: C1CNC(C1)c1n[nH]cc1
• InChI: InChI=1S/C7H11N3/c1-2-6(8-4-1)7-3-5-9-10-7/h3,5-6,8H,1-2,4H2,(H,9,10)
• InChIKey: MHSGZEFYVKSBLF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD17288879
• PubChem SID: 164299571
• PubChem CID: 23282562

CALCULATED PROPERTIES

• Acid pKa: 14.3786125
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.6022012
• LogD (pH = 7.4): -1.356389
• Log P: 0.53500426
• Molar Refractivity: 39.7575 cm^3
• Polarizability: 15.294485 Å^3
• Polar Surface Area: 40.71 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.033

Product Information

• Purity: 95%