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

• ChemBase ID: 35481
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1(c(nn(c1)C)C)CNC
• Canonical SMILES: CNCc1cn(nc1C)C
• InChI: InChI=1S/C7H13N3/c1-6-7(4-8-2)5-10(3)9-6/h5,8H,4H2,1-3H3
• InChIKey: VRIUFQOIUWBJCX-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 949100-09-8
• MDL Number: MFCD02056455
• PubChem SID: 160998788
• PubChem CID: 7010200

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.99214
• LogD (pH = 7.4): -1.6011038
• Log P: 0.09082487
• Molar Refractivity: 52.8009 cm^3
• Polarizability: 15.861758 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