3-amino-1-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-ol

• ChemBase ID: 229741
• Molecular Formular: C15H18N4O
• Molecular Mass: 270.32962
• Monoisotopic Mass: 270.14806122
• SMILES: c1(n(nc(c1C1=NCCCCC1)N)c1ccccc1)O
• Canonical SMILES: Nc1nn(c(c1C1=NCCCCC1)O)c1ccccc1
• InChI: InChI=1S/C15H18N4O/c16-14-13(12-9-5-2-6-10-17-12)15(20)19(18-14)11-7-3-1-4-8-11/h1,3-4,7-8,20H,2,5-6,9-10H2,(H2,16,18)
• InChIKey: SNCNCHGIMYBXFO-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-amino-1-phenyl-4-(3,4,5,6-tetrahydro-2H-azepin-7-yl)-1H-pyrazol-5-ol
• IUPAC Traditional name: 5-amino-2-phenyl-4-(4,5,6,7-tetrahydro-3H-azepin-2-yl)pyrazol-3-ol
• Synonyms: 5-Amino-2-phenyl-4-(4,5,6,7-tetrahydro-3H-azepin-2-yl)-2H-pyrazol-3-ol

Database IDs

• MDL Number: MFCD06660615
• PubChem SID: 164285651
• PubChem CID: 719736

CALCULATED PROPERTIES

• Acid pKa: 5.482535
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 1.5310769
• LogD (pH = 7.4): 1.8170769
• Log P: 1.8198304
• Molar Refractivity: 80.1217 cm^3
• Polarizability: 30.180521 Å^3
• Polar Surface Area: 76.43 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95%