1-ethyl-1H-pyrazol-4-amine

• ChemBase ID: 17846
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: n1n(cc(c1)N)CC
• Canonical SMILES: CCn1cc(cn1)N
• InChI: InChI=1S/C5H9N3/c1-2-8-4-5(6)3-7-8/h3-4H,2,6H2,1H3
• InChIKey: HENLKZLWIDJRSC-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 1-ethyl-1H-pyrazol-4-amine
• IUPAC Traditional name: 1-ethylpyrazol-4-amine
• Synonyms: 1-Ethyl-1H-pyrazol-4-ylamine; 1-ethyl-1H-pyrazol-4-amine

Database IDs

• CAS Number: 876343-24-7
• MDL Number: MFCD05861667
• PubChem SID: 160981153
• PubChem CID: 7018640

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): -0.07105136
• LogD (pH = 7.4): -0.071012616
• Log P: -0.071012124
• Molar Refractivity: 44.4104 cm^3
• Polarizability: 11.878042 Å^3
• Polar Surface Area: 43.84 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 0.0010

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false

Product Information

• Purity: 95%