[(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amine

• ChemBase ID: 33048
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1n(cc(c1)CNC)CC
• Canonical SMILES: CNCc1cnn(c1)CC
• InChI: InChI=1S/C7H13N3/c1-3-10-6-7(4-8-2)5-9-10/h5-6,8H,3-4H2,1-2H3
• InChIKey: LNLBAJDAQVQFBD-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amine
• IUPAC Traditional name: [(1-ethylpyrazol-4-yl)methyl](methyl)amine
• Synonyms: 1-(1-ethyl-1H-pyrazol-4-yl)-N-methylmethanamine; N-[(1-Ethyl-1H-pyrazol-4-yl)methyl]-N-methylamine; [(1-ethyl-1H-pyrazol-4-yl)methyl](methyl)amine

Database IDs

• CAS Number: 1002651-68-4
• MDL Number: MFCD03419352
• PubChem SID: 160996355
• PubChem CID: 672401

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.7591393
• LogD (pH = 7.4): -1.353057
• Log P: 0.31626266
• Molar Refractivity: 52.958 cm^3
• Polarizability: 15.942425 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.154

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%