1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone

C24H21BrN2O2 — CID 27101392

About 1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone

1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone (PubChem CID 27101392) has the molecular formula C24H21BrN2O2 and a molecular weight of 449.35 g/mol. Its IUPAC name is 1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone.

Molecular Properties

• Compound Name: 1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
• PubChem CID: 27101392
• Molecular Formula: C24H21BrN2O2
• Molecular Weight: 449.35 g/mol
• Exact Mass: 448.08
• IUPAC Name: 1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone
• SMILES: COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)Cc2ccccc2)cc1
• InChI: InChI=1S/C24H21BrN2O2/c1-29-21-13-9-19(10-14-21)23-16-22(18-7-11-20(25)12-8-18)26-27(23)24(28)15-17-5-3-2-4-6-17/h2-14,23H,15-16H2,1H3/t23-/m1/s1
• InChIKey: CMSRRYQWPGURQP-HSZRJFAPSA-N
• XLogP: 5.38
• TPSA: 41.90 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	449.35
LogP ≤ 5	5.38
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone?

The IUPAC name of 1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone (CID 27101392) is 1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone.

What is the SMILES notation for 1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone?

The canonical SMILES for 1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone is COc1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)Cc2ccccc2)cc1.

What is the InChIKey of 1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone?

The InChIKey is CMSRRYQWPGURQP-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H21BrN2O2/c1-29-21-13-9-19(10-14-21)23-16-22(18-7-11-20(25)12-8-18)26-27(23)24(28)15-17-5-3-2-4-6-17/h2-14,23H,15-16H2,1H3/t23-/m1/s1.

What are the key properties of 1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone?

1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone has a molecular weight of 449.35 g/mol, XLogP of 5.38, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(3R)-5-(4-bromophenyl)-3-(4-methoxyphenyl)-3,4-dihydropyrazol-2-yl]-2-phenylethanone is sourced from PubChem (CID 27101392), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).