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

• ChemBase ID: 17648
• Molecular Formular: C10H12N4O2
• Molecular Mass: 220.22788
• Monoisotopic Mass: 220.09602564
• SMILES: c1(c2cc([nH]n2)C(=O)O)c(n(nc1C)C)C
• Canonical SMILES: Cc1nn(c(c1c1n[nH]c(c1)C(=O)O)C)C
• InChI: InChI=1S/C10H12N4O2/c1-5-9(6(2)14(3)13-5)7-4-8(10(15)16)12-11-7/h4H,1-3H3,(H,11,12)(H,15,16)
• InChIKey: VVLHPIDKUGTZRK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07186517
• PubChem SID: 160980955
• PubChem CID: 3163611

CALCULATED PROPERTIES

• Acid pKa: 3.5817583
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.3601029
• LogD (pH = 7.4): -2.7324686
• Log P: 0.28033274
• Molar Refractivity: 70.2879 cm^3
• Polarizability: 22.541956 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 281 - 283°C
• Partition Coefficient: 0.589
• Hydrophobicity(logP): 0.755

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%