3-methyl-1-(oxolan-3-yl)-1H-pyrazol-5-amine

• ChemBase ID: 236668
• Molecular Formular: C8H13N3O
• Molecular Mass: 167.20832
• Monoisotopic Mass: 167.10586205
• SMILES: n1(c(cc(n1)C)N)C1CCOC1
• Canonical SMILES: Cc1nn(c(c1)N)C1COCC1
• InChI: InChI=1S/C8H13N3O/c1-6-4-8(9)11(10-6)7-2-3-12-5-7/h4,7H,2-3,5,9H2,1H3
• InChIKey: RPHKYMPLGYOPEE-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-methyl-1-(oxolan-3-yl)-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-methyl-2-(oxolan-3-yl)pyrazol-3-amine
• Synonyms: 3-methyl-1-(oxolan-3-yl)-1H-pyrazol-5-amine

Database IDs

• MDL Number: MFCD18333453
• PubChem SID: 164292578
• PubChem CID: 63335331

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -0.33054352
• LogD (pH = 7.4): -0.3062512
• Log P: -0.30593255
• Molar Refractivity: 57.1167 cm^3
• Polarizability: 17.301899 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 91 - 93°C
• Hydrophobicity(logP): -0.54

Product Information

• Purity: 95%