4-bromo-2-[5-(pyridin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol

• ChemBase ID: 311850
• Molecular Formular: C14H12BrN3O
• Molecular Mass: 318.16858
• Monoisotopic Mass: 317.01637402
• SMILES: N1=C(c2c(ccc(c2)Br)O)CC(N1)c1cnccc1
• Canonical SMILES: Brc1ccc(c(c1)C1=NNC(C1)c1cccnc1)O
• InChI: InChI=1S/C14H12BrN3O/c15-10-3-4-14(19)11(6-10)13-7-12(17-18-13)9-2-1-5-16-8-9/h1-6,8,12,17,19H,7H2
• InChIKey: HBUPYBHSCCVWQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 4-bromo-2-[5-(pyridin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
• IUPAC Traditional name: 4-bromo-2-[5-(pyridin-3-yl)-4,5-dihydro-1H-pyrazol-3-yl]phenol
• Synonyms: 4-bromo-2-(5-pyridin-3-yl-4,5-dihydro-1H-pyrazol-3-yl)phenol

Database IDs

• CAS Number: 370074-36-5
• MDL Number: MFCD01082642

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): 2.4325714
• LogD (pH = 7.4): 2.3854606
• Log P: 2.440852
• Molar Refractivity: 87.1994 cm^3
• Polarizability: 29.318638 Å^3
• Polar Surface Area: 57.51 Å^2