5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxylic acid

• ChemBase ID: 18558
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: c1(c2cc(n[nH]2)C(=O)O)c(n(nc1)C)C
• Canonical SMILES: OC(=O)c1n[nH]c(c1)c1cnn(c1C)C
• InChI: InChI=1S/C9H10N4O2/c1-5-6(4-10-13(5)2)7-3-8(9(14)15)12-11-7/h3-4H,1-2H3,(H,11,12)(H,14,15)
• InChIKey: ISKMCDXREBOIHJ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxylic acid
• IUPAC Traditional name: 5-(1,5-dimethylpyrazol-4-yl)-1H-pyrazole-3-carboxylic acid
• Synonyms: 5-(1,5-dimethyl-1H-pyrazol-4-yl)-1H-pyrazole-3-carboxylic acid; 1',5'-Dimethyl-2H,1'H-[3,4']bipyrazolyl-5-carboxylic acid; 1',5'-dimethyl-1'H,2H-3,4'-bipyrazole-5-carboxylic acid

Database IDs

• CAS Number: 1033431-24-1
• MDL Number: MFCD04969784
• PubChem SID: 160981865
• PubChem CID: 6485419

CALCULATED PROPERTIES

• Acid pKa: 3.1913369
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.795944
• LogD (pH = 7.4): -2.9360616
• Log P: 0.24961124
• Molar Refractivity: 65.6964 cm^3
• Polarizability: 20.779188 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.763

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%