3,5-dimethyl-1-propyl-1H-pyrazole-4-carboxylic acid

• ChemBase ID: 16632
• Molecular Formular: C9H14N2O2
• Molecular Mass: 182.21966
• Monoisotopic Mass: 182.1055277
• SMILES: c1(c(n(nc1C)CCC)C)C(=O)O
• Canonical SMILES: CCCn1nc(c(c1C)C(=O)O)C
• InChI: InChI=1S/C9H14N2O2/c1-4-5-11-7(3)8(9(12)13)6(2)10-11/h4-5H2,1-3H3,(H,12,13)
• InChIKey: CNDXZAQYWMOIFV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3,5-dimethyl-1-propyl-1H-pyrazole-4-carboxylic acid
• IUPAC Traditional name: 3,5-dimethyl-1-propylpyrazole-4-carboxylic acid
• Synonyms: 3,5-Dimethyl-1-propyl-1H-pyrazole-4-carboxylic acid

Database IDs

• MDL Number: MFCD06589780
• PubChem SID: 160979939
• PubChem CID: 3147137

CALCULATED PROPERTIES

• Acid pKa: 1.9924269
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.1690179
• LogD (pH = 7.4): -2.2021153
• Log P: 0.72657526
• Molar Refractivity: 61.2314 cm^3
• Polarizability: 18.475739 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 113 - 115°C
• Hydrophobicity(logP): 1.257

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%