6-chloro-N-cyclopentylpyridazine-3-carboxamide

• ChemBase ID: 237731
• Molecular Formular: C10H12ClN3O
• Molecular Mass: 225.67478
• Monoisotopic Mass: 225.0668897
• SMILES: C(=O)(c1nnc(cc1)Cl)NC1CCCC1
• Canonical SMILES: O=C(c1ccc(nn1)Cl)NC1CCCC1
• InChI: InChI=1S/C10H12ClN3O/c11-9-6-5-8(13-14-9)10(15)12-7-3-1-2-4-7/h5-7H,1-4H2,(H,12,15)
• InChIKey: MMAOPDSEZHSUDP-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 6-chloro-N-cyclopentylpyridazine-3-carboxamide
• IUPAC Traditional name: 6-chloro-N-cyclopentylpyridazine-3-carboxamide
• Synonyms: 6-chloro-N-cyclopentylpyridazine-3-carboxamide

Database IDs

• MDL Number: MFCD12165801
• PubChem SID: 164293641
• PubChem CID: 60859025

CALCULATED PROPERTIES

• Acid pKa: 13.714471
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.4148939
• LogD (pH = 7.4): 1.4148936
• Log P: 1.4148939
• Molar Refractivity: 59.6468 cm^3
• Polarizability: 21.87838 Å^3
• Polar Surface Area: 54.88 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 139 - 141°C
• Hydrophobicity(logP): 1.494

Product Information

• Purity: 95%