1-(1H-pyrazole-4-carbonyl)-4-(pyridin-2-yl)piperazine

• ChemBase ID: 286190
• Molecular Formular: C13H15N5O
• Molecular Mass: 257.2911
• Monoisotopic Mass: 257.12766013
• SMILES: C(=O)(c1c[nH]nc1)N1CCN(c2ncccc2)CC1
• Canonical SMILES: O=C(c1cn[nH]c1)N1CCN(CC1)c1ccccn1
• InChI: InChI=1S/C13H15N5O/c19-13(11-9-15-16-10-11)18-7-5-17(6-8-18)12-3-1-2-4-14-12/h1-4,9-10H,5-8H2,(H,15,16)
• InChIKey: VCOHZTSMODNTJH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrazole-4-carbonyl)-4-(pyridin-2-yl)piperazine
• IUPAC Traditional name: 1-(1H-pyrazole-4-carbonyl)-4-(pyridin-2-yl)piperazine
• Synonyms: 1-[(1H-pyrazol-4-yl)carbonyl]-4-(pyridin-2-yl)piperazine

Database IDs

• MDL Number: MFCD12744474
• PubChem SID: 180671721
• PubChem CID: 43532952

CALCULATED PROPERTIES

• Acid pKa: 9.968848
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.17662208
• LogD (pH = 7.4): 0.647349
• Log P: 0.69044715
• Molar Refractivity: 73.3224 cm^3
• Polarizability: 26.470823 Å^3
• Polar Surface Area: 65.12 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 194 - 196°C
• Hydrophobicity(logP): 0.553

Product Information

• Purity: 95%