3-(piperazine-1-carbonyl)-2H-indazole

• ChemBase ID: 267980
• Molecular Formular: C12H14N4O
• Molecular Mass: 230.26576
• Monoisotopic Mass: 230.11676109
• SMILES: c1(c2c(n[nH]1)cccc2)C(=O)N1CCNCC1
• Canonical SMILES: O=C(c1[nH]nc2c1cccc2)N1CCNCC1
• InChI: InChI=1S/C12H14N4O/c17-12(16-7-5-13-6-8-16)11-9-3-1-2-4-10(9)14-15-11/h1-4,13H,5-8H2,(H,14,15)
• InChIKey: IKYKESQWTJEIEG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-(piperazine-1-carbonyl)-2H-indazole
• IUPAC Traditional name: 3-(piperazine-1-carbonyl)-2H-indazole
• Synonyms: 3-[(piperazin-1-yl)carbonyl]-2H-indazole

Database IDs

• MDL Number: MFCD11126205
• PubChem SID: 164323890
• PubChem CID: 28115231

CALCULATED PROPERTIES

• Acid pKa: 8.613548
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -1.9382101
• LogD (pH = 7.4): -0.2535882
• Log P: 0.0080873
• Molar Refractivity: 65.3283 cm^3
• Polarizability: 25.654453 Å^3
• Polar Surface Area: 61.02 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 179 - 181°C
• Hydrophobicity(logP): 0.878

Product Information

• Purity: 95%