1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

• ChemBase ID: 283717
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c1(c(n(nc1)CC)C)CN1CCC(C(=O)O)CC1
• Canonical SMILES: CCn1ncc(c1C)CN1CCC(CC1)C(=O)O
• InChI: InChI=1S/C13H21N3O2/c1-3-16-10(2)12(8-14-16)9-15-6-4-11(5-7-15)13(17)18/h8,11H,3-7,9H2,1-2H3,(H,17,18)
• InChIKey: YMFKJLWTQHHHRZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[(1-ethyl-5-methylpyrazol-4-yl)methyl]piperidine-4-carboxylic acid
• Synonyms: 1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD06805662
• PubChem SID: 180669248
• PubChem CID: 19623243

CALCULATED PROPERTIES

• Acid pKa: 3.6422772
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.760528
• LogD (pH = 7.4): -1.7749046
• Log P: -1.7576756
• Molar Refractivity: 81.7843 cm^3
• Polarizability: 26.712572 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.755

Product Information

• Purity: 95%