3-propoxy-1-propyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 115230
• Molecular Formular: C10H16N2O3
• Molecular Mass: 212.24564
• Monoisotopic Mass: 212.11609238
• SMILES: c1(c(nn(c1)CCC)OCCC)C(=O)O
• Canonical SMILES: CCCOc1nn(cc1C(=O)O)CCC
• InChI: InChI=1S/C10H16N2O3/c1-3-5-12-7-8(10(13)14)9(11-12)15-6-4-2/h7H,3-6H2,1-2H3,(H,13,14)
• InChIKey: BTFWETPLDFOALH-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-propoxy-1-propyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3-propoxy-1-propylpyrazole-4-carboxylic acid
• Synonyms: 3-propoxy-1-propyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD11986421
• PubChem SID: 162100715
• PubChem CID: 44116702

CALCULATED PROPERTIES

• Acid pKa: 4.067603
• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): 0.80928487
• LogD (pH = 7.4): -0.864981
• Log P: 2.2541358
• Molar Refractivity: 67.5395 cm^3
• Polarizability: 21.175814 Å^3
• Polar Surface Area: 64.35 Å^2
• Rotatable Bonds: 6
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Partition Coefficient: 1.828

Product Information

• Purity: 95+%