4-bromo-1-[(3S)-pyrrolidin-3-yl]-1H-pyrazole

• ChemBase ID: 799271
• Molecular Formular: C7H10BrN3
• Molecular Mass: 216.0784
• Monoisotopic Mass: 215.00580934
• SMILES: n1(ncc(c1)Br)[C@@H]1CNCC1
• Canonical SMILES: Brc1cnn(c1)[C@@H]1CNCC1
• InChI: InChI=1S/C7H10BrN3/c8-6-3-10-11(5-6)7-1-2-9-4-7/h3,5,7,9H,1-2,4H2/t7-/m0/s1
• InChIKey: SPBLSBDLHRGAEG-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-1-[(3S)-pyrrolidin-3-yl]-1H-pyrazole
• IUPAC Traditional name: 4-bromo-1-[(3S)-pyrrolidin-3-yl]pyrazole
• Synonyms: (S)-4-bromo-1-(pyrrolidin-3-yl)-1H-pyrazole

Database IDs

• CAS Number: 1247439-25-3

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4815202
• LogD (pH = 7.4): -2.1336439
• Log P: 0.7536569
• Molar Refractivity: 57.8752 cm^3
• Polarizability: 18.093721 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 96%