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

• ChemBase ID: 25069
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: c1(c(n(nc1C)C)C)CNCC
• Canonical SMILES: CCNCc1c(C)nn(c1C)C
• InChI: InChI=1S/C9H17N3/c1-5-10-6-9-7(2)11-12(4)8(9)3/h10H,5-6H2,1-4H3
• InChIKey: UMXGKHVBQSAEKG-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl[(trimethyl-1H-pyrazol-4-yl)methyl]amine
• IUPAC Traditional name: ethyl[(trimethylpyrazol-4-yl)methyl]amine
• Synonyms: N-[(1,3,5-Trimethyl-1H-pyrazol-4-yl)methyl]-ethanamine; N-[(1,3,5-trimethyl-1H-pyrazol-4-yl)methyl]ethanamine

Database IDs

• CAS Number: 1007520-32-2
• MDL Number: MFCD08691482
• PubChem SID: 160988376
• PubChem CID: 23005746

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.4718308
• LogD (pH = 7.4): -1.1676769
• Log P: 0.64719415
• Molar Refractivity: 62.6992 cm^3
• Polarizability: 19.468567 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false