1-(1H-pyrrole-2-carbonyl)piperazine

• ChemBase ID: 123458
• Molecular Formular: C9H13N3O
• Molecular Mass: 179.21902
• Monoisotopic Mass: 179.10586205
• SMILES: C(=O)(c1[nH]ccc1)N1CCNCC1
• Canonical SMILES: O=C(c1ccc[nH]1)N1CCNCC1
• InChI: InChI=1S/C9H13N3O/c13-9(8-2-1-3-11-8)12-6-4-10-5-7-12/h1-3,10-11H,4-7H2
• InChIKey: TXQFEINGSSZCCL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-(1H-pyrrole-2-carbonyl)piperazine
• IUPAC Traditional name: 1-(1H-pyrrole-2-carbonyl)piperazine
• Synonyms: piperazin-1-yl(1H-pyrrol-2-yl)methanone; 1-(1H-pyrrol-2-ylcarbonyl)piperazine

Database IDs

• CAS Number: 1038285-42-5
• MDL Number: MFCD11167891
• PubChem SID: 162217811
• PubChem CID: 28740792

CALCULATED PROPERTIES

• Acid pKa: 13.757169
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): -2.5387576
• LogD (pH = 7.4): -0.82487833
• Log P: -0.26480487
• Molar Refractivity: 50.3215 cm^3
• Polarizability: 19.04271 Å^3
• Polar Surface Area: 48.13 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true