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

• ChemBase ID: 17347
• Molecular Formular: C9H10N4O2
• Molecular Mass: 206.2013
• Monoisotopic Mass: 206.08037558
• SMILES: c1(c2cc(n[nH]2)C(=O)O)c(nn(c1)C)C
• Canonical SMILES: Cn1nc(c(c1)c1[nH]nc(c1)C(=O)O)C
• InChI: InChI=1S/C9H10N4O2/c1-5-6(4-13(2)12-5)7-3-8(9(14)15)11-10-7/h3-4H,1-2H3,(H,10,11)(H,14,15)
• InChIKey: YVDRJBGUCMZMDC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD04969774
• PubChem SID: 160980654
• PubChem CID: 3161118

CALCULATED PROPERTIES

• Acid pKa: 3.2441812
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.8644774
• LogD (pH = 7.4): -3.0042627
• Log P: 0.10827354
• Molar Refractivity: 65.1382 cm^3
• Polarizability: 20.77919 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%