1-chloro-4-(3,5-dimethyl-1H-pyrazol-1-yl)phthalazine

• ChemBase ID: 11459
• Molecular Formular: C13H11ClN4
• Molecular Mass: 258.70624
• Monoisotopic Mass: 258.06722405
• SMILES: n1(c2nnc(c3c2cccc3)Cl)nc(cc1C)C
• Canonical SMILES: Cc1nn(c(c1)C)c1nnc(c2c1cccc2)Cl
• InChI: InChI=1S/C13H11ClN4/c1-8-7-9(2)18(17-8)13-11-6-4-3-5-10(11)12(14)15-16-13/h3-7H,1-2H3
• InChIKey: LXTBQDBMCZEHIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-chloro-4-(3,5-dimethyl-1H-pyrazol-1-yl)phthalazine
• IUPAC Traditional name: 1-chloro-4-(3,5-dimethylpyrazol-1-yl)phthalazine
• Synonyms: 1-Chloro-4-(3,5-dimethyl-pyrazol-1-yl)-phthalazine

Database IDs

• MDL Number: MFCD02582391
• PubChem SID: 160974766
• PubChem CID: 3146873

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.5998993
• LogD (pH = 7.4): 2.6006994
• Log P: 2.6007097
• Molar Refractivity: 74.4971 cm^3
• Polarizability: 27.93038 Å^3
• Polar Surface Area: 43.6 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false