[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate

C20H14BrClN2O5 — CID 40950158

About [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate

[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate (PubChem CID 40950158) has the molecular formula C20H14BrClN2O5 and a molecular weight of 477.70 g/mol. Its IUPAC name is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate.

Molecular Properties

• Compound Name: [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
• PubChem CID: 40950158
• Molecular Formula: C20H14BrClN2O5
• Molecular Weight: 477.70 g/mol
• Exact Mass: 475.98
• IUPAC Name: [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate
• SMILES: O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1ccc(Br)o1
• InChI: InChI=1S/C20H14BrClN2O5/c21-18-8-7-17(29-18)20(26)28-11-19(25)24-15(16-2-1-9-27-16)10-14(23-24)12-3-5-13(22)6-4-12/h1-9,15H,10-11H2/t15-/m1/s1
• InChIKey: CDMSJJJTPVGQJB-OAHLLOKOSA-N
• XLogP: 4.82
• TPSA: 85.25 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	477.70
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?

The IUPAC name of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate (CID 40950158) is [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate.

What is the SMILES notation for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?

The canonical SMILES for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate is O=C(OCC(=O)N1N=C(c2ccc(Cl)cc2)C[C@@H]1c1ccco1)c1ccc(Br)o1.

What is the InChIKey of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?

The InChIKey is CDMSJJJTPVGQJB-OAHLLOKOSA-N. The full InChI is InChI=1S/C20H14BrClN2O5/c21-18-8-7-17(29-18)20(26)28-11-19(25)24-15(16-2-1-9-27-16)10-14(23-24)12-3-5-13(22)6-4-12/h1-9,15H,10-11H2/t15-/m1/s1.

What are the key properties of [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate?

[2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate has a molecular weight of 477.70 g/mol, XLogP of 4.82, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[(3R)-5-(4-chlorophenyl)-3-(furan-2-yl)-3,4-dihydropyrazol-2-yl]-2-oxoethyl] 5-bromofuran-2-carboxylate is sourced from PubChem (CID 40950158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).