5-cyclopropyl-1-propyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 245248
• Molecular Formular: C10H14N2O2
• Molecular Mass: 194.23036
• Monoisotopic Mass: 194.1055277
• SMILES: c1(c(n(nc1)CCC)C1CC1)C(=O)O
• Canonical SMILES: CCCn1ncc(c1C1CC1)C(=O)O
• InChI: InChI=1S/C10H14N2O2/c1-2-5-12-9(7-3-4-7)8(6-11-12)10(13)14/h6-7H,2-5H2,1H3,(H,13,14)
• InChIKey: WWUNMMVQRSQKDK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-cyclopropyl-1-propyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 5-cyclopropyl-1-propylpyrazole-4-carboxylic acid
• Synonyms: 5-cyclopropyl-1-propyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD14609323
• PubChem SID: 164301158
• PubChem CID: 61265909

CALCULATED PROPERTIES

• Acid pKa: 3.4488392
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.4946672
• LogD (pH = 7.4): -1.8329579
• Log P: 1.5613497
• Molar Refractivity: 63.8333 cm^3
• Polarizability: 19.66743 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 119 - 121°C
• Hydrophobicity(logP): 0.932

Product Information

• Purity: 95%