1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-amine

• ChemBase ID: 101122
• Molecular Formular: C9H16N4O
• Molecular Mass: 196.24954
• Monoisotopic Mass: 196.13241115
• SMILES: c1(c(c(nn1C)C)N)N1CCOCC1
• Canonical SMILES: Nc1c(C)nn(c1N1CCOCC1)C
• InChI: InChI=1S/C9H16N4O/c1-7-8(10)9(12(2)11-7)13-3-5-14-6-4-13/h3-6,10H2,1-2H3
• InChIKey: LEVZXNJICHTQEC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1,3-dimethyl-5-(morpholin-4-yl)-1H-pyrazol-4-amine
• IUPAC Traditional name: 1,3-dimethyl-5-(morpholin-4-yl)pyrazol-4-amine
• Synonyms: 1,3-dimethyl-5-morpholino-1H-pyrazol-4-amine

Database IDs

• CAS Number: 568577-87-7
• MDL Number: MFCD04115380
• PubChem SID: 162087157
• PubChem CID: 2795380

CALCULATED PROPERTIES

• H Acceptors: 4
• H Donor: 1
• LogD (pH = 5.5): -0.32476974
• LogD (pH = 7.4): -0.3177063
• Log P: -0.3176155
• Molar Refractivity: 67.0097 cm^3
• Polarizability: 20.288225 Å^3
• Polar Surface Area: 56.31 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 97%