ethyl 1-(3-aminophenyl)-1H-pyrazole-3-carboxylate

• ChemBase ID: 257745
• Molecular Formular: C12H13N3O2
• Molecular Mass: 231.25052
• Monoisotopic Mass: 231.10077667
• SMILES: n1c(ccn1c1cc(N)ccc1)C(=O)OCC
• Canonical SMILES: CCOC(=O)c1ccn(n1)c1cccc(c1)N
• InChI: InChI=1S/C12H13N3O2/c1-2-17-12(16)11-6-7-15(14-11)10-5-3-4-9(13)8-10/h3-8H,2,13H2,1H3
• InChIKey: QXUBIIBDUGFULR-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: ethyl 1-(3-aminophenyl)-1H-pyrazole-3-carboxylate
• IUPAC Traditional name: ethyl 1-(3-aminophenyl)pyrazole-3-carboxylate
• Synonyms: ethyl 1-(3-aminophenyl)-1H-pyrazole-3-carboxylate

Database IDs

• MDL Number: MFCD11505533
• PubChem SID: 164313655
• PubChem CID: 39870247

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 1
• LogD (pH = 5.5): 1.7544105
• LogD (pH = 7.4): 1.7759913
• Log P: 1.7762736
• Molar Refractivity: 65.522 cm^3
• Polarizability: 24.81909 Å^3
• Polar Surface Area: 70.14 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Physical Property

• Melting Point: 97 - 99°C
• Hydrophobicity(logP): 2.268

Product Information

• Purity: 95%