1-[2-(trimethyl-1H-pyrazol-4-yl)acetyl]piperidine-4-carboxylic acid

• ChemBase ID: 285944
• Molecular Formular: C14H21N3O3
• Molecular Mass: 279.33484
• Monoisotopic Mass: 279.15829155
• SMILES: c1(c(n(nc1C)C)C)CC(=O)N1CCC(C(=O)O)CC1
• Canonical SMILES: O=C(N1CCC(CC1)C(=O)O)Cc1c(C)nn(c1C)C
• InChI: InChI=1S/C14H21N3O3/c1-9-12(10(2)16(3)15-9)8-13(18)17-6-4-11(5-7-17)14(19)20/h11H,4-8H2,1-3H3,(H,19,20)
• InChIKey: RZKZZPWUVSZRAG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[2-(trimethyl-1H-pyrazol-4-yl)acetyl]piperidine-4-carboxylic acid
• IUPAC Traditional name: 1-[2-(trimethylpyrazol-4-yl)acetyl]piperidine-4-carboxylic acid
• Synonyms: 1-[2-(1,3,5-trimethyl-1H-pyrazol-4-yl)acetyl]piperidine-4-carboxylic acid

Database IDs

• MDL Number: MFCD13554584
• PubChem SID: 180671475
• PubChem CID: 43170461

CALCULATED PROPERTIES

• Acid pKa: 3.8750646
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.6530247
• LogD (pH = 7.4): -3.193947
• Log P: -0.40884024
• Molar Refractivity: 86.0077 cm^3
• Polarizability: 28.205042 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 167 - 169°C
• Hydrophobicity(logP): -0.715

Product Information

• Purity: 95%