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

C24H21Br2N3O — CID 98144329

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

(2-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone (PubChem CID 98144329) has the molecular formula C24H21Br2N3O and a molecular weight of 527.26 g/mol. Its IUPAC name is (2-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone.

Molecular Properties

• Compound Name: (2-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone
• PubChem CID: 98144329
• Molecular Formula: C24H21Br2N3O
• Molecular Weight: 527.26 g/mol
• Exact Mass: 525.01
• IUPAC Name: (2-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone
• SMILES: CN(C)c1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)c2ccccc2Br)cc1
• InChI: InChI=1S/C24H21Br2N3O/c1-28(2)19-13-9-17(10-14-19)23-15-22(16-7-11-18(25)12-8-16)27-29(23)24(30)20-5-3-4-6-21(20)26/h3-14,23H,15H2,1-2H3/t23-/m1/s1
• InChIKey: MCJZNKVKRBQLRP-HSZRJFAPSA-N
• XLogP: 6.27
• TPSA: 35.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	527.26
LogP ≤ 5	6.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of (2-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone (CID 98144329) is (2-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone.

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

The canonical SMILES for (2-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone is CN(C)c1ccc([C@H]2CC(c3ccc(Br)cc3)=NN2C(=O)c2ccccc2Br)cc1.

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

The InChIKey is MCJZNKVKRBQLRP-HSZRJFAPSA-N. The full InChI is InChI=1S/C24H21Br2N3O/c1-28(2)19-13-9-17(10-14-19)23-15-22(16-7-11-18(25)12-8-16)27-29(23)24(30)20-5-3-4-6-21(20)26/h3-14,23H,15H2,1-2H3/t23-/m1/s1.

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

(2-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone has a molecular weight of 527.26 g/mol, XLogP of 6.27, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2-bromophenyl)-[(3R)-5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]methanone is sourced from PubChem (CID 98144329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).