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

• ChemBase ID: 173903
• Molecular Formular: C8H12N2O2
• Molecular Mass: 168.19308
• Monoisotopic Mass: 168.08987763
• SMILES: c1c(C(=O)O)nn(c1CCC)C
• Canonical SMILES: Cn1nc(cc1CCC)C(=O)O
• InChI: InChI=1S/C8H12N2O2/c1-3-4-6-5-7(8(11)12)9-10(6)2/h5H,3-4H2,1-2H3,(H,11,12)
• InChIKey: ORGXAHHHNKMEBW-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 247583-70-6
• PubChem SID: 164229813
• PubChem CID: 9898937

CALCULATED PROPERTIES

• Acid pKa: 3.1754918
• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.6916836
• LogD (pH = 7.4): -1.838925
• Log P: 1.6111915
• Molar Refractivity: 56.1203 cm^3
• Polarizability: 16.727737 Å^3
• Polar Surface Area: 55.12 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Solubility: Dimethyl Sulfoxide; Methanol
• Apperance: White Solid

Product Information

• Purity: 98%

DETAILS

Toronto Research Chemicals - M320305

Intermediate in the preparation of Iso Viagra, Sidenafil analogs and pyrazolopyrimidinone cGMP PDE5 inhibitors for the treatment of sexual dysfunction.

REFERENCES

• El-Abadelah, M. et al.; J. Heterocyclic Chem. 39, 1055 (2002)
• Kopp, M. et al.; J. Heterocyclic Chem. 38, 1045 (2001)