methyl 1-(6-chloropyridin-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate

• ChemBase ID: 290725
• Molecular Formular: C13H12ClN3O2
• Molecular Mass: 277.70628
• Monoisotopic Mass: 277.06180432
• SMILES: O=C(c1c(C2CC2)n(c2nc(Cl)ccc2)nc1)OC
• Canonical SMILES: COC(=O)c1cnn(c1C1CC1)c1cccc(n1)Cl
• InChI: InChI=1S/C13H12ClN3O2/c1-19-13(18)9-7-15-17(12(9)8-5-6-8)11-4-2-3-10(14)16-11/h2-4,7-8H,5-6H2,1H3
• InChIKey: NJRVEUOGPKCDEZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: methyl 1-(6-chloropyridin-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate
• IUPAC Traditional name: methyl 1-(6-chloropyridin-2-yl)-5-cyclopropylpyrazole-4-carboxylate
• Synonyms: Methyl 1-(6-chloropyridin-2-yl)-5-cyclopropyl-1H-pyrazole-4-carboxylate

Database IDs

• CAS Number: 1150164-34-3
• PubChem SID: 180676256
• PubChem CID: 46739257

CALCULATED PROPERTIES

• H Acceptors: 3
• H Donor: 0
• LogD (pH = 5.5): 2.8868723
• LogD (pH = 7.4): 2.8868787
• Log P: 2.886879
• Molar Refractivity: 72.8108 cm^3
• Polarizability: 26.978937 Å^3
• Polar Surface Area: 57.01 Å^2
• Rotatable Bonds: 4
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Purity: 95+%