5-methoxy-1H-pyrazol-3-amine

• ChemBase ID: 63560
• Molecular Formular: C4H7N3O
• Molecular Mass: 113.11788
• Monoisotopic Mass: 113.05891186
• SMILES: c1c(N)n[nH]c1OC
• Canonical SMILES: COc1cc(n[nH]1)N
• InChI: InChI=1S/C4H7N3O/c1-8-4-2-3(5)6-7-4/h2H,1H3,(H3,5,6,7)
• InChIKey: DSFUCCQCXNNWLA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-methoxy-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-methoxy-1H-pyrazol-3-amine
• Synonyms: (5-Methoxy-1H-pyrazol-3-yl)amine; 5-Methoxy-1H-pyrazol-3-amine

Database IDs

• CAS Number: 41307-23-7
• MDL Number: MFCD11846993
• PubChem SID: 162029299
• PubChem CID: 14388559

CALCULATED PROPERTIES

• Acid pKa: 13.323082
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -0.037222326
• LogD (pH = 7.4): -0.025569988
• Log P: -0.025418874
• Molar Refractivity: 30.4758 cm^3
• Polarizability: 10.834861 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: >95%

DETAILS

Toronto Research Chemicals - M226600

5-Methoxy-1H-pyrazol-3-amine is used in the preparation of pyrazolopyridine inhibitors of B-RafV600E.

REFERENCES

• Peyssonnaux, C., et al.: Biol. Cell., 93, 53 (2001)
• Gorden, A., et al.: Cancer Res., 63, 3955 (2001)
• Tang, J., et al.: Bioorg. Med. Chem. Lett., 18, 4610 (2001)