methyl 1-(5-bromopyridin-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 290723
• Molecular Formular: C13H12BrN3O2
• Molecular Mass: 322.15728
• Monoisotopic Mass: 321.01128864
• SMILES: O=C(c1c(C2CC2)n(c2ncc(Br)cc2)nc1)OC
• Canonical SMILES: COC(=O)c1cnn(c1C1CC1)c1ccc(cn1)Br
• InChI: InChI=1S/C13H12BrN3O2/c1-19-13(18)10-7-16-17(12(10)8-2-3-8)11-5-4-9(14)6-15-11/h4-8H,2-3H2,1H3
• InChIKey: FJOSEQIDAWCAQV-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(5-bromopyridin-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 1-(5-bromopyridin-2-yl)-5-cyclopropylpyrazole-4-carboxylate
• Synonyms: Methyl 1-(5-bromopyridin-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 1150164-26-3
• PubChem SID: 180676254
• PubChem CID: 46739253

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8314028
• LogD (pH = 7.4): 2.8314095
• Log P: 2.8314097
• Molar Refractivity: 74.5675 cm^3
• Polarizability: 27.887035 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%