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

• ChemBase ID: 283738
• Molecular Formular: C12H19N3O2
• Molecular Mass: 237.29816
• Monoisotopic Mass: 237.14772686
• SMILES: c1(c(n(nc1)C)C)CN1CCC(C(=O)O)CC1
• Canonical SMILES: OC(=O)C1CCN(CC1)Cc1cnn(c1C)C
• InChI: InChI=1S/C12H19N3O2/c1-9-11(7-13-14(9)2)8-15-5-3-10(4-6-15)12(16)17/h7,10H,3-6,8H2,1-2H3,(H,16,17)
• InChIKey: IWCXTQWFGGFHNW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD06805658
• PubChem SID: 180669269
• PubChem CID: 19623239

CALCULATED PROPERTIES

• Acid pKa: 3.6388984
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -2.1178591
• LogD (pH = 7.4): -2.1290243
• Log P: -2.1149387
• Molar Refractivity: 77.0357 cm^3
• Polarizability: 24.87751 Å^3
• Polar Surface Area: 58.36 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -2.284

Product Information

• Purity: 95%