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

• ChemBase ID: 258592
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(c(n(nc1)C)CCC)C(=O)O
• Canonical SMILES: Cn1ncc(c1CCC)C(=O)O
• InChI: InChI=1S/C8H12N2O2/c1-3-4-7-6(8(11)12)5-9-10(7)2/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: SEGBPLNWVCOUIV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD11122554
• PubChem SID: 164314502
• PubChem CID: 29554820

CALCULATED PROPERTIES

• Acid pKa: 3.2695982
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.0148139
• LogD (pH = 7.4): -2.2128663
• Log P: 1.10163
• Molar Refractivity: 56.4923 cm^3
• Polarizability: 16.722866 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 125 - 127°C
• Hydrophobicity(logP): 0.829

Product Information

• Purity: 95%