[(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amine

• ChemBase ID: 33860
• Molecular Formular: C9H17N3
• Molecular Mass: 167.25138
• Monoisotopic Mass: 167.14224756
• SMILES: c1(c(n(nc1C)CC)C)CNC
• Canonical SMILES: CNCc1c(C)nn(c1C)CC
• InChI: InChI=1S/C9H17N3/c1-5-12-8(3)9(6-10-4)7(2)11-12/h10H,5-6H2,1-4H3
• InChIKey: GMTGJNZXFRIXQA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl](methyl)amine
• IUPAC Traditional name: [(1-ethyl-3,5-dimethylpyrazol-4-yl)methyl](methyl)amine
• Synonyms: 1-(1-ethyl-3,5-dimethyl-1H-pyrazol-4-yl)-N-methylmethanamine; N-[(1-Ethyl-3,5-dimethyl-1H-pyrazol-4-yl)methyl]-N-methylamine

Database IDs

• CAS Number: 956373-21-0
• MDL Number: MFCD02253777
• PubChem SID: 160997167
• PubChem CID: 7022224

CALCULATED PROPERTIES

• H Donor: 1
• LogD (pH = 5.5): -2.4515646
• LogD (pH = 7.4): -1.0949018
• Log P: 0.64719415
• Molar Refractivity: 62.6992 cm^3
• Polarizability: 19.468416 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true
• H Acceptors: 2

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false