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

• ChemBase ID: 814148
• Molecular Formular: C7H11N3
• Molecular Mass: 137.18234
• Monoisotopic Mass: 137.09529737
• SMILES: n1(nccc1)[C@@H]1CNCC1
• Canonical SMILES: C1NC[C@H](C1)n1cccn1
• InChI: InChI=1S/C7H11N3/c1-3-9-10(5-1)7-2-4-8-6-7/h1,3,5,7-8H,2,4,6H2/t7-/m0/s1
• InChIKey: ZUZKWDPTWJFIPQ-ZETCQYMHSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 1246543-31-6

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.2509534
• LogD (pH = 7.4): -2.9250429
• Log P: -0.015095675
• Molar Refractivity: 50.2524 cm^3
• Polarizability: 15.216917 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 98%