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

C24H24BrN3O4 — CID 97309620

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

(5-bromofuran-2-yl)-[(3R)-5-(2,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 97309620) has the molecular formula C24H24BrN3O4 and a molecular weight of 498.38 g/mol. Its IUPAC name is (5-bromofuran-2-yl)-[(3R)-5-(2,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: (5-bromofuran-2-yl)-[(3R)-5-(2,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 97309620
• Molecular Formula: C24H24BrN3O4
• Molecular Weight: 498.38 g/mol
• Exact Mass: 497.10
• IUPAC Name: (5-bromofuran-2-yl)-[(3R)-5-(2,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone
• SMILES: COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccc(N(C)C)cc3)C2)c(OC)c1
• InChI: InChI=1S/C24H24BrN3O4/c1-27(2)16-7-5-15(6-8-16)20-14-19(18-10-9-17(30-3)13-22(18)31-4)26-28(20)24(29)21-11-12-23(25)32-21/h5-13,20H,14H2,1-4H3/t20-/m1/s1
• InChIKey: RNZRZPHMKJTKIG-HXUWFJFHSA-N
• XLogP: 5.12
• TPSA: 67.51 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	498.38
LogP ≤ 5	5.12
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of (5-bromofuran-2-yl)-[(3R)-5-(2,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone (CID 97309620) is (5-bromofuran-2-yl)-[(3R)-5-(2,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone.

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

The canonical SMILES for (5-bromofuran-2-yl)-[(3R)-5-(2,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone is COc1ccc(C2=NN(C(=O)c3ccc(Br)o3)[C@@H](c3ccc(N(C)C)cc3)C2)c(OC)c1.

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

The InChIKey is RNZRZPHMKJTKIG-HXUWFJFHSA-N. The full InChI is InChI=1S/C24H24BrN3O4/c1-27(2)16-7-5-15(6-8-16)20-14-19(18-10-9-17(30-3)13-22(18)31-4)26-28(20)24(29)21-11-12-23(25)32-21/h5-13,20H,14H2,1-4H3/t20-/m1/s1.

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

(5-bromofuran-2-yl)-[(3R)-5-(2,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 498.38 g/mol, XLogP of 5.12, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for (5-bromofuran-2-yl)-[(3R)-5-(2,4-dimethoxyphenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 97309620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).