2-[3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetic acid

• ChemBase ID: 283668
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: c1(c2nn(CC(=O)O)cc2)cn(nc1)C
• Canonical SMILES: OC(=O)Cn1ccc(n1)c1cnn(c1)C
• InChI: InChI=1S/C9H10N4O2/c1-12-5-7(4-10-12)8-2-3-13(11-8)6-9(14)15/h2-5H,6H2,1H3,(H,14,15)
• InChIKey: GYSHAQPPCYSWCM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 2-[3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetic acid
• IUPAC Traditional name: [3-(1-methylpyrazol-4-yl)pyrazol-1-yl]acetic acid
• Synonyms: 2-[3-(1-methyl-1H-pyrazol-4-yl)-1H-pyrazol-1-yl]acetic acid

Database IDs

• MDL Number: MFCD04970821
• PubChem SID: 180669199
• PubChem CID: 19621283

CALCULATED PROPERTIES

• Acid pKa: 3.7973356
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -1.370391
• LogD (pH = 7.4): -2.9261942
• Log P: 0.34002492
• Molar Refractivity: 74.7136 cm^3
• Polarizability: 20.875751 Å^3
• Polar Surface Area: 72.94 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.128

Product Information

• Purity: 95%