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

• ChemBase ID: 122209
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1(n(nc(c1)C)CCC)C(=O)O
• Canonical SMILES: CCCn1nc(cc1C(=O)O)C
• InChI: InChI=1S/C8H12N2O2/c1-3-4-10-7(8(11)12)5-6(2)9-10/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: VCTGBSMNCRUPCF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-propyl-1H-pyrazole-5-carboxylic acid
• IUPAC Traditional name: 5-methyl-2-propylpyrazole-3-carboxylic acid
• Synonyms: 3-methyl-1-propyl-1H-pyrazole-5-carboxylic acid

Database IDs

• PubChem SID: 162216562
• PubChem CID: 16394838

CALCULATED PROPERTIES

• Acid pKa: 3.3191967
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.2151259
• LogD (pH = 7.4): -2.4413974
• Log P: 0.81438094
• Molar Refractivity: 55.9592 cm^3
• Polarizability: 16.723516 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true