2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid

• ChemBase ID: 124035
• Molecular Formular: C11H12N4O3
• Molecular Mass: 248.23798
• Monoisotopic Mass: 248.09094026
• SMILES: n1(c2nn(c(=O)cc2)CC(=O)O)nc(cc1C)C
• Canonical SMILES: OC(=O)Cn1nc(ccc1=O)n1nc(cc1C)C
• InChI: InChI=1S/C11H12N4O3/c1-7-5-8(2)15(12-7)9-3-4-10(16)14(13-9)6-11(17)18/h3-5H,6H2,1-2H3,(H,17,18)
• InChIKey: ZPCPLBYPXHITRJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-oxo-1,6-dihydropyridazin-1-yl]acetic acid
• IUPAC Traditional name: [3-(3,5-dimethylpyrazol-1-yl)-6-oxopyridazin-1-yl]acetic acid
• Synonyms: 2-(3-(3,5-dimethyl-1H-pyrazol-1-yl)-6-oxopyridazin-1(6H)-yl)acetic acid

Database IDs

• PubChem SID: 162218388
• PubChem CID: 11630164

CALCULATED PROPERTIES

• Acid pKa: 3.5499253
• H Acceptors: 5
• H Donor: 1
• LogD (pH = 5.5): -2.5059366
• LogD (pH = 7.4): -3.8680732
• Log P: -0.8157374
• Molar Refractivity: 74.5957 cm^3
• Polarizability: 23.30669 Å^3
• Polar Surface Area: 87.79 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true