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

• ChemBase ID: 31256
• Molecular Formular: C12H16N4O2
• Molecular Mass: 248.28104
• Monoisotopic Mass: 248.12732577
• SMILES: c1(c2cc([nH]n2)C(=O)O)c(nn(c1C)CCC)C
• Canonical SMILES: CCCn1nc(c(c1C)c1n[nH]c(c1)C(=O)O)C
• InChI: InChI=1S/C12H16N4O2/c1-4-5-16-8(3)11(7(2)15-16)9-6-10(12(17)18)14-13-9/h6H,4-5H2,1-3H3,(H,13,14)(H,17,18)
• InChIKey: ZRHZHIOHCZQIBS-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 890621-62-2
• MDL Number: MFCD07397888
• PubChem SID: 160994563
• PubChem CID: 6494464

CALCULATED PROPERTIES

• Acid pKa: 3.5757785
• H Acceptors: 4
• H Donor: 2
• LogD (pH = 5.5): -0.48070607
• LogD (pH = 7.4): -1.8531381
• Log P: 1.1727448
• Molar Refractivity: 79.5605 cm^3
• Polarizability: 26.213776 Å^3
• Polar Surface Area: 83.8 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.54

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95+%