[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

C29H24FN3O4 — CID 4985586

About [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (PubChem CID 4985586) has the molecular formula C29H24FN3O4 and a molecular weight of 497.53 g/mol. Its IUPAC name is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

Molecular Properties

• Compound Name: [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
• PubChem CID: 4985586
• Molecular Formula: C29H24FN3O4
• Molecular Weight: 497.53 g/mol
• Exact Mass: 497.18
• IUPAC Name: [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate
• SMILES: Cc1cc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(C)n1Cc1ccco1
• InChI: InChI=1S/C29H24FN3O4/c1-19-15-25(20(2)32(19)16-24-9-6-14-36-24)27(34)18-37-29(35)26-17-33(23-7-4-3-5-8-23)31-28(26)21-10-12-22(30)13-11-21/h3-15,17H,16,18H2,1-2H3
• InChIKey: XUUNOPWAKBXJNE-UHFFFAOYSA-N
• XLogP: 5.78
• TPSA: 79.26 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	497.53
LogP ≤ 5	5.78
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?

The IUPAC name of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate (CID 4985586) is [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate.

What is the SMILES notation for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?

The canonical SMILES for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is Cc1cc(C(=O)COC(=O)c2cn(-c3ccccc3)nc2-c2ccc(F)cc2)c(C)n1Cc1ccco1.

What is the InChIKey of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?

The InChIKey is XUUNOPWAKBXJNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24FN3O4/c1-19-15-25(20(2)32(19)16-24-9-6-14-36-24)27(34)18-37-29(35)26-17-33(23-7-4-3-5-8-23)31-28(26)21-10-12-22(30)13-11-21/h3-15,17H,16,18H2,1-2H3.

What are the key properties of [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate?

[2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate has a molecular weight of 497.53 g/mol, XLogP of 5.78, 8 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[1-(furan-2-ylmethyl)-2,5-dimethylpyrrol-3-yl]-2-oxoethyl] 3-(4-fluorophenyl)-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 4985586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).