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

• ChemBase ID: 33037
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1n(cc(c1)CN)CC
• Canonical SMILES: NCc1cnn(c1)CC
• InChI: InChI=1S/C6H11N3/c1-2-9-5-6(3-7)4-8-9/h4-5H,2-3,7H2,1H3
• InChIKey: MIAQYVFWXDEYAK-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

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

Database IDs

• CAS Number: 856696-09-8
• MDL Number: MFCD02253772
• PubChem SID: 160996344
• PubChem CID: 580103

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -3.0428822
• LogD (pH = 7.4): -1.7943145
• Log P: -0.116317734
• Molar Refractivity: 48.1834 cm^3
• Polarizability: 14.099934 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