ethyl 5-amino-1,3-dimethyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 259501
• Molecular Formular: C8H13N3O2
• Molecular Mass: 183.20772
• Monoisotopic Mass: 183.10077667
• SMILES: c1(c(n(nc1C)C)N)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1c(C)nn(c1N)C
• InChI: InChI=1S/C8H13N3O2/c1-4-13-8(12)6-5(2)10-11(3)7(6)9/h4,9H2,1-3H3
• InChIKey: HNAXVECMNRHKAR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1,3-dimethyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1,3-dimethylpyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1,3-dimethyl-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD02182091
• PubChem SID: 164315411
• PubChem CID: 901798

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 0.80041176
• LogD (pH = 7.4): 0.80309176
• Log P: 0.80312604
• Molar Refractivity: 60.2805 cm^3
• Polarizability: 18.121614 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 101 - 103°C
• Hydrophobicity(logP): 1.31

Product Information

• Purity: 95%