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

• ChemBase ID: 24795
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: n1(nc(cc1CNC)C)C
• Canonical SMILES: CNCc1cc(nn1C)C
• InChI: InChI=1S/C7H13N3/c1-6-4-7(5-8-2)10(3)9-6/h4,8H,5H2,1-3H3
• InChIKey: RTTFXSJNRLYKMF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: [(1,3-dimethyl-1H-pyrazol-5-yl)methyl](methyl)amine
• IUPAC Traditional name: [(2,5-dimethylpyrazol-3-yl)methyl](methyl)amine
• Synonyms: 1-(1,3-dimethyl-1H-pyrazol-5-yl)-N-methylmethanamine; N-[(1,3-Dimethyl-1H-pyrazol-5-yl)methyl]-N-methylamine

Database IDs

• CAS Number: 852227-87-3
• MDL Number: MFCD08700823
• PubChem SID: 160988102
• PubChem CID: 23005845

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.8776643
• LogD (pH = 7.4): -1.2507708
• Log P: 0.010825996
• Molar Refractivity: 52.6784 cm^3
• Polarizability: 15.862418 Å^3
• Polar Surface Area: 29.85 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 97%