ethyl 1-(piperidin-3-yl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 245866
• Molecular Formular: C11H17N3O2
• Molecular Mass: 223.27158
• Monoisotopic Mass: 223.1320768
• SMILES: c1(cn(nc1)C1CNCCC1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1cnn(c1)C1CCCNC1
• InChI: InChI=1S/C11H17N3O2/c1-2-16-11(15)9-6-13-14(8-9)10-4-3-5-12-7-10/h6,8,10,12H,2-5,7H2,1H3
• InChIKey: IVGRUUPJAVOOCC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(piperidin-3-yl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 1-(piperidin-3-yl)pyrazole-4-carboxylate
• Synonyms: ethyl 1-(piperidin-3-yl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD23144168
• PubChem SID: 164301776
• PubChem CID: 71757817

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -2.3276687
• LogD (pH = 7.4): -1.3378179
• Log P: 0.8625519
• Molar Refractivity: 71.6709 cm^3
• Polarizability: 23.351208 Å^3
• Polar Surface Area: 56.15 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 1.055

Product Information

• Purity: 95%