4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]piperidine

• ChemBase ID: 116114
• Molecular Formular: C11H19N3
• Molecular Mass: 193.28866
• Monoisotopic Mass: 193.15789762
• SMILES: n1(nc(cc1C)C)CC1CCNCC1
• Canonical SMILES: Cc1cc(nn1CC1CCNCC1)C
• InChI: InChI=1S/C11H19N3/c1-9-7-10(2)14(13-9)8-11-3-5-12-6-4-11/h7,11-12H,3-6,8H2,1-2H3
• InChIKey: PUYJMVKFIFCPIB-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]piperidine
• IUPAC Traditional name: 4-[(3,5-dimethylpyrazol-1-yl)methyl]piperidine
• Synonyms: 4-[(3,5-dimethyl-1H-pyrazol-1-yl)methyl]piperidine dihydrochloride

Database IDs

• PubChem SID: 162107017
• PubChem CID: 52191583

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.398118
• LogD (pH = 7.4): -1.9356811
• Log P: 0.8363963
• Molar Refractivity: 69.677 cm^3
• Polarizability: 22.42743 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.866

Product Information

• Purity: 95%
• Salt Data: 2 HCl