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

• ChemBase ID: 17649
• Molecular Formular: C11H14N4O2
• Molecular Mass: 234.25446
• Monoisotopic Mass: 234.11167571
• SMILES: c1(c2c(n(nc2C)CC)C)cc([nH]n1)C(=O)O
• Canonical SMILES: CCn1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C
• InChI: InChI=1S/C11H14N4O2/c1-4-15-7(3)10(6(2)14-15)8-5-9(11(16)17)13-12-8/h5H,4H2,1-3H3,(H,12,13)(H,16,17)
• InChIKey: MYUXPJBRMDDBIF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD07186518
• PubChem SID: 160980956
• PubChem CID: 3163612

CALCULATED PROPERTIES

• Acid pKa: 3.576239
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -1.0032315
• LogD (pH = 7.4): -2.37566
• Log P: 0.64921093
• Molar Refractivity: 75.0365 cm^3
• Polarizability: 24.377096 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 0.93
• Hydrophobicity(logP): 1.284

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%; 95+%