1-(pyrrolidin-2-ylmethyl)-1H-pyrazole

• ChemBase ID: 37929
• Molecular Formular: C8H13N3
• Molecular Mass: 151.20892
• Monoisotopic Mass: 151.11094743
• SMILES: n1(nccc1)CC1NCCC1
• Canonical SMILES: C1CNC(C1)Cn1cccn1
• InChI: InChI=1S/C8H13N3/c1-3-8(9-4-1)7-11-6-2-5-10-11/h2,5-6,8-9H,1,3-4,7H2
• InChIKey: NROSSDZFPHQESU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(pyrrolidin-2-ylmethyl)-1H-pyrazole
• IUPAC Traditional name: 1-(pyrrolidin-2-ylmethyl)pyrazole
• Synonyms: 1-(Pyrrolidin-2-ylmethyl)-1H-pyrazole; 1-(2-pyrrolidinylmethyl)-1H-pyrazole

Database IDs

• CAS Number: 1171334-97-6
• MDL Number: MFCD09859232
• PubChem SID: 161001236
• PubChem CID: 25220770

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.735608
• LogD (pH = 7.4): -2.4902408
• Log P: 0.502267
• Molar Refractivity: 54.897 cm^3
• Polarizability: 17.058844 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.448

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%