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

C22H18BrClN2O4 — CID 124741305

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

(5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 124741305) has the molecular formula C22H18BrClN2O4 and a molecular weight of 489.75 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: (5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 124741305
• Molecular Formula: C22H18BrClN2O4
• Molecular Weight: 489.75 g/mol
• Exact Mass: 488.01
• IUPAC Name: (5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone
• SMILES: COc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)c2ccc(Br)o2)cc1OC
• InChI: InChI=1S/C22H18BrClN2O4/c1-28-18-8-7-13(11-20(18)29-2)17-12-16(14-5-3-4-6-15(14)24)25-26(17)22(27)19-9-10-21(23)30-19/h3-11,17H,12H2,1-2H3/t17-/m0/s1
• InChIKey: WDUJJNMTQYPMJS-KRWDZBQOSA-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)-[(3S)-5-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone?

The IUPAC name of (5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone (CID 124741305) is (5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone.

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

The canonical SMILES for (5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is COc1ccc([C@@H]2CC(c3ccccc3Cl)=NN2C(=O)c2ccc(Br)o2)cc1OC.

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

The InChIKey is WDUJJNMTQYPMJS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H18BrClN2O4/c1-28-18-8-7-13(11-20(18)29-2)17-12-16(14-5-3-4-6-15(14)24)25-26(17)22(27)19-9-10-21(23)30-19/h3-11,17H,12H2,1-2H3/t17-/m0/s1.

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

(5-bromofuran-2-yl)-[(3S)-5-(2-chlorophenyl)-3-(3,4-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)-[(3S)-5-(2-chlorophenyl)-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 124741305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).