ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate

C36H25BrF6N4O4 — CID 175816100

About ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate

ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate (PubChem CID 175816100) has the molecular formula C36H25BrF6N4O4 and a molecular weight of 771.51 g/mol. Its IUPAC name is ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate.

Molecular Properties

• Compound Name: ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate
• PubChem CID: 175816100
• Molecular Formula: C36H25BrF6N4O4
• Molecular Weight: 771.51 g/mol
• Exact Mass: 770.10
• IUPAC Name: ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate
• SMILES: CCOC(=O)c1cc(-c2ccc(F)c(F)c2)n(-c2ccccc2F)n1.CCOC(=O)c1nn(-c2ccccc2F)c(-c2ccc(F)c(F)c2)c1Br
• InChI: InChI=1S/C18H12BrF3N2O2.C18H13F3N2O2/c1-2-26-18(25)16-15(19)17(10-7-8-11(20)13(22)9-10)24(23-16)14-6-4-3-5-12(14)21;1-2-25-18(24)15-10-17(11-7-8-12(19)14(21)9-11)23(22-15)16-6-4-3-5-13(16)20/h3-9H,2H2,1H3;3-10H,2H2,1H3
• InChIKey: PODKZILEAMROGZ-UHFFFAOYSA-N
• XLogP: 9.03
• TPSA: 88.24 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 8
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	771.51
LogP ≤ 5	9.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

What is the IUPAC name of ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate?

The IUPAC name of ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate (CID 175816100) is ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate.

What is the SMILES notation for ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate?

The canonical SMILES for ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate is CCOC(=O)c1cc(-c2ccc(F)c(F)c2)n(-c2ccccc2F)n1.CCOC(=O)c1nn(-c2ccccc2F)c(-c2ccc(F)c(F)c2)c1Br.

What is the InChIKey of ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate?

The InChIKey is PODKZILEAMROGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H12BrF3N2O2.C18H13F3N2O2/c1-2-26-18(25)16-15(19)17(10-7-8-11(20)13(22)9-10)24(23-16)14-6-4-3-5-12(14)21;1-2-25-18(24)15-10-17(11-7-8-12(19)14(21)9-11)23(22-15)16-6-4-3-5-13(16)20/h3-9H,2H2,1H3;3-10H,2H2,1H3.

What are the key properties of ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate?

ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate has a molecular weight of 771.51 g/mol, XLogP of 9.03, 8 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for ethyl 4-bromo-5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate;ethyl 5-(3,4-difluorophenyl)-1-(2-fluorophenyl)pyrazole-3-carboxylate is sourced from PubChem (CID 175816100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).