1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid

• ChemBase ID: 283737
• Molecular Formular: C13H21N3O2
• Molecular Mass: 251.32474
• Monoisotopic Mass: 251.16337693
• SMILES: c1(c(n(nc1C)C)C)CN1CC(C(=O)O)CCC1
• Canonical SMILES: OC(=O)C1CCCN(C1)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C13H21N3O2/c1-9-12(10(2)15(3)14-9)8-16-6-4-5-11(7-16)13(17)18/h11H,4-8H2,1-3H3,(H,17,18)
• InChIKey: FNGRNZUAQOUBHP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[(trimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid
• IUPAC Traditional name: 1-[(trimethylpyrazol-4-yl)methyl]piperidine-3-carboxylic acid
• Synonyms: 1-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]piperidine-3-carboxylic acid

Database IDs

• MDL Number: MFCD06805667
• PubChem SID: 180669268
• PubChem CID: 19623248

CALCULATED PROPERTIES

• Acid pKa: 3.5530152
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.830237
• LogD (pH = 7.4): -1.8335488
• Log P: -1.827601
• Molar Refractivity: 81.4732 cm^3
• Polarizability: 26.63448 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -1.364

Product Information

• Purity: 95%