(1-ethyl-3-methyl-1H-pyrazol-4-yl)methanamine

• ChemBase ID: 33859
• Molecular Formular: C7H13N3
• Molecular Mass: 139.19822
• Monoisotopic Mass: 139.11094743
• SMILES: c1(c(nn(c1)CC)C)CN
• Canonical SMILES: NCc1cn(nc1C)CC
• InChI: InChI=1S/C7H13N3/c1-3-10-5-7(4-8)6(2)9-10/h5H,3-4,8H2,1-2H3
• InChIKey: RGMVBQDEJONUNA-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-3-methyl-1H-pyrazol-4-yl)methanamine
• IUPAC Traditional name: (1-ethyl-3-methylpyrazol-4-yl)methanamine
• Synonyms: (1-Ethyl-3-methyl-1H-pyrazol-4-yl)methylamine; 1-(1-ethyl-3-methyl-1H-pyrazol-4-yl)methanamine

Database IDs

• CAS Number: 848436-19-1
• MDL Number: MFCD02090911
• PubChem SID: 160997166
• PubChem CID: 578961

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.907967
• LogD (pH = 7.4): -1.6474242
• Log P: 0.015052433
• Molar Refractivity: 52.7749 cm^3
• Polarizability: 15.861628 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false