1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylic acid

• ChemBase ID: 284642
• Molecular Formular: C15H23N3O3
• Molecular Mass: 293.36142
• Monoisotopic Mass: 293.17394161
• SMILES: c1(C(=O)N2C(C(=O)O)CCCC2)n(nc(c1)C(C)C)CC
• Canonical SMILES: CCn1nc(cc1C(=O)N1CCCCC1C(=O)O)C(C)C
• InChI: InChI=1S/C15H23N3O3/c1-4-18-13(9-11(16-18)10(2)3)14(19)17-8-6-5-7-12(17)15(20)21/h9-10,12H,4-8H2,1-3H3,(H,20,21)
• InChIKey: IAJRLYXXGAFXDD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-[1-ethyl-3-(propan-2-yl)-1H-pyrazole-5-carbonyl]piperidine-2-carboxylic acid
• IUPAC Traditional name: 1-(2-ethyl-5-isopropylpyrazole-3-carbonyl)piperidine-2-carboxylic acid
• Synonyms: 1-{[1-ethyl-3-(propan-2-yl)-1H-pyrazol-5-yl]carbonyl}piperidine-2-carboxylic acid

Database IDs

• MDL Number: MFCD13668664
• PubChem SID: 180670173
• PubChem CID: 43355990

CALCULATED PROPERTIES

• Acid pKa: 3.7825704
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.16591439
• LogD (pH = 7.4): -1.3819951
• Log P: 1.8911054
• Molar Refractivity: 90.2241 cm^3
• Polarizability: 29.911665 Å^3
• Polar Surface Area: 75.43 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.852

Product Information

• Purity: 95%