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

• ChemBase ID: 35483
• Molecular Formular: C13H21N5
• Molecular Mass: 247.33934
• Monoisotopic Mass: 247.1796957
• SMILES: c1(c(n(nc1C)C)C)CNCc1cn(nc1)CC
• Canonical SMILES: CCn1ncc(c1)CNCc1c(C)nn(c1C)C
• InChI: InChI=1S/C13H21N5/c1-5-18-9-12(7-15-18)6-14-8-13-10(2)16-17(4)11(13)3/h7,9,14H,5-6,8H2,1-4H3
• InChIKey: KXVTXIIBFYTDMM-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• MDL Number: MFCD09164633
• PubChem SID: 160998790
• PubChem CID: 25219693

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): -1.7276796
• LogD (pH = 7.4): 0.0065239086
• Log P: 0.79952735
• Molar Refractivity: 96.2152 cm^3
• Polarizability: 27.626696 Å^3
• Polar Surface Area: 47.67 Å^2
• Rotatable Bonds: 5
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false