ethyl 5-amino-1-(4-bromophenyl)-1H-pyrazole-4-carboxylate

• ChemBase ID: 239970
• Molecular Formular: C12H12BrN3O2
• Molecular Mass: 310.14658
• Monoisotopic Mass: 309.01128864
• SMILES: c1(c(cnn1c1ccc(cc1)Br)C(=O)OCC)N
• Canonical SMILES: CCOC(=O)c1cnn(c1N)c1ccc(cc1)Br
• InChI: InChI=1S/C12H12BrN3O2/c1-2-18-12(17)10-7-15-16(11(10)14)9-5-3-8(13)4-6-9/h3-7H,2,14H2,1H3
• InChIKey: SAIRSOBGNSTADF-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 5-amino-1-(4-bromophenyl)-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: ethyl 5-amino-1-(4-bromophenyl)pyrazole-4-carboxylate
• Synonyms: ethyl 5-amino-1-(4-bromophenyl)-1H-pyrazole-4-carboxylate

Database IDs

• MDL Number: MFCD03934811
• PubChem SID: 164295880
• PubChem CID: 4662659

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 3.0983608
• LogD (pH = 7.4): 3.0984657
• Log P: 3.0984669
• Molar Refractivity: 72.7701 cm^3
• Polarizability: 27.629957 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Hydrophobicity(logP): 3.786

Product Information

• Purity: 95%