(5-bromofuran-2-yl)-[(3R)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

C22H18BrClN2O4 — CID 99798977

About (5-bromofuran-2-yl)-[(3R)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone

(5-bromofuran-2-yl)-[(3R)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 99798977) has the molecular formula C22H18BrClN2O4 and a molecular weight of 489.75 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(3R)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: (5-bromofuran-2-yl)-[(3R)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 99798977
• Molecular Formula: C22H18BrClN2O4
• Molecular Weight: 489.75 g/mol
• Exact Mass: 488.01
• IUPAC Name: (5-bromofuran-2-yl)-[(3R)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
• SMILES: COc1cc(OC)cc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3Cl)C2)c1
• InChI: InChI=1S/C22H18BrClN2O4/c1-28-14-9-13(10-15(11-14)29-2)18-12-19(16-5-3-4-6-17(16)24)26(25-18)22(27)20-7-8-21(23)30-20/h3-11,19H,12H2,1-2H3/t19-/m1/s1
• InChIKey: YSURYNJFQGDHBZ-LJQANCHMSA-N
• XLogP: 5.70
• TPSA: 64.27 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	489.75
LogP ≤ 5	5.70
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Frequently Asked Questions

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

The IUPAC name of (5-bromofuran-2-yl)-[(3R)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 99798977) is (5-bromofuran-2-yl)-[(3R)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.

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

The canonical SMILES for (5-bromofuran-2-yl)-[(3R)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is COc1cc(OC)cc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccccc3Cl)C2)c1.

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

The InChIKey is YSURYNJFQGDHBZ-LJQANCHMSA-N. The full InChI is InChI=1S/C22H18BrClN2O4/c1-28-14-9-13(10-15(11-14)29-2)18-12-19(16-5-3-4-6-17(16)24)26(25-18)22(27)20-7-8-21(23)30-20/h3-11,19H,12H2,1-2H3/t19-/m1/s1.

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

(5-bromofuran-2-yl)-[(3R)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 489.75 g/mol, XLogP of 5.70, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromofuran-2-yl)-[(3R)-3-(2-chlorophenyl)-5-(3,5-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 99798977), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).