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

• ChemBase ID: 122143
• Molecular Formular: C6H11N3
• Molecular Mass: 125.17164
• Monoisotopic Mass: 125.09529737
• SMILES: n1n(ccc1CN)CC
• Canonical SMILES: NCc1ccn(n1)CC
• InChI: InChI=1S/C6H11N3/c1-2-9-4-3-6(5-7)8-9/h3-4H,2,5,7H2,1H3
• InChIKey: LLUVLTBWVXCDQN-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: (1-ethyl-1H-pyrazol-3-yl)methanamine
• IUPAC Traditional name: (1-ethylpyrazol-3-yl)methanamine
• Synonyms: (1-ethyl-1H-pyrazol-3-yl)methanamine

Database IDs

• PubChem SID: 162216496
• PubChem CID: 4715094

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -2.6834133
• LogD (pH = 7.4): -1.0530142
• Log P: -0.034845844
• Molar Refractivity: 47.6612 cm^3
• Polarizability: 14.100829 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 2
• Lipinski's Rule of Five: true