5-ethyl-1H-pyrazol-3-amine

• ChemBase ID: 44850
• Molecular Formular: C5H9N3
• Molecular Mass: 111.14506
• Monoisotopic Mass: 111.0796473
• SMILES: [nH]1nc(cc1CC)N
• Canonical SMILES: CCc1cc(n[nH]1)N
• InChI: InChI=1S/C5H9N3/c1-2-4-3-5(6)8-7-4/h3H,2H2,1H3,(H3,6,7,8)
• InChIKey: AXDGPQLEVYSXNL-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 5-ethyl-1H-pyrazol-3-amine; 3-ethyl-1H-pyrazol-5-amine
• IUPAC Traditional name: 5-ethyl-1H-pyrazol-3-amine; 5-ethyl-2H-pyrazol-3-amine
• Synonyms: 3-Amino-5-ethyl-1H-pyrazole; 3-ethyl-1H-pyrazol-5-amine; 5-Ethyl-1H-pyrazol-3-amine; 3-Amino-5-ethyl-1H-pyrazole; 5-AMINO-3-ETHYL-1H-PYRAZOLE; 3-氨基-5-乙基-1H-吡唑

Database IDs

• CAS Number: 1904-24-1
• MDL Number: MFCD08060982; MFCD02255832
• PubChem SID: 162049613
• PubChem CID: 21991095

CALCULATED PROPERTIES

• Acid pKa: 14.712282
• H Acceptors: 2
• H Donor: 2
• LogD (pH = 5.5): 0.33745936
• LogD (pH = 7.4): 0.3692797
• Log P: 0.36970088
• Molar Refractivity: 32.9175 cm^3
• Polarizability: 11.876178 Å^3
• Polar Surface Area: 54.7 Å^2
• Rotatable Bonds: 1
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Refractive Index: 1.5420
• Hydrophobicity(logP): 0.662

Safety Information

• Storage Warning: IRRITANT
• European Hazard Symbols: Irritant (Xi)
• Risk Statements: 36/37/38
• Safety Statements: 26-37
• TSCA Listed: false; 否
• GHS Pictograms: GHS07
• GHS Hazard statements: H315-H319-H335
• GHS Precautionary statements: P261-P305+P351+P338-P302+P352-P321-P405-P501A

Product Information

• Purity: 95%; 97%; 98%