[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine

• ChemBase ID: 310412
• Molecular Formular: C6H11N3O
• Molecular Mass: 141.17104
• Monoisotopic Mass: 141.09021199
• SMILES: n1[nH]c(cc1CN)COC
• Canonical SMILES: COCc1cc(n[nH]1)CN
• InChI: InChI=1S/C6H11N3O/c1-10-4-6-2-5(3-7)8-9-6/h2H,3-4,7H2,1H3,(H,8,9)
• InChIKey: HLOSAEZLPPECDU-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine
• IUPAC Traditional name: [5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine
• Synonyms: 1-[5-(methoxymethyl)-1H-pyrazol-3-yl]methanamine

Database IDs

• CAS Number: 936940-44-2
• MDL Number: MFCD20502946

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 2
• LogD (pH = 5.5): -3.349227
• LogD (pH = 7.4): -1.7093946
• Log P: -0.719552
• Molar Refractivity: 39.1412 cm^3
• Polarizability: 14.880577 Å^3
• Polar Surface Area: 63.93 Å^2