[1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methanamine

• ChemBase ID: 264205
• Molecular Formular: C9H17N3O
• Molecular Mass: 183.25078
• Monoisotopic Mass: 183.13716218
• SMILES: c1(c(n(nc1C)CCOC)C)CN
• Canonical SMILES: COCCn1nc(c(c1C)CN)C
• InChI: InChI=1S/C9H17N3O/c1-7-9(6-10)8(2)12(11-7)4-5-13-3/h4-6,10H2,1-3H3
• InChIKey: FXFJFKNRTUWXBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methanamine
• IUPAC Traditional name: [1-(2-methoxyethyl)-3,5-dimethylpyrazol-4-yl]methanamine
• Synonyms: [1-(2-methoxyethyl)-3,5-dimethyl-1H-pyrazol-4-yl]methanamine

Database IDs

• MDL Number: MFCD12103783
• PubChem SID: 164320115
• PubChem CID: 43647491

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -3.1158876
• LogD (pH = 7.4): -1.8663808
• Log P: -0.1891697
• Molar Refractivity: 64.2195 cm^3
• Polarizability: 20.161198 Å^3
• Polar Surface Area: 53.07 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): -0.288

Product Information

• Purity: 95%