5-(propan-2-yloxy)-1H-pyrazol-3-amine

• ChemBase ID: 65763
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: [nH]1nc(cc1OC(C)C)N
• Canonical SMILES: CC(Oc1[nH]nc(c1)N)C
• InChI: InChI=1S/C6H11N3O/c1-4(2)10-6-3-5(7)8-9-6/h3-4H,1-2H3,(H3,7,8,9)
• InChIKey: BAYGRDORJOSALU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-(propan-2-yloxy)-1H-pyrazol-3-amine
• IUPAC Traditional name: 5-isopropoxy-1H-pyrazol-3-amine
• Synonyms: 5-Isopropoxy-1H-pyrazol-3-amine

Database IDs

• CAS Number: 121507-34-4
• MDL Number: MFCD11846994
• PubChem SID: 162031502
• PubChem CID: 45116741

CALCULATED PROPERTIES

• Acid pKa: 13.293593
• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): 0.7367777
• LogD (pH = 7.4): 0.7478209
• Log P: 0.7479641
• Molar Refractivity: 39.6432 cm^3
• Polarizability: 14.489804 Å^3
• Polar Surface Area: 63.93 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%