1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one

C26H24BrN3O — CID 3738757

About 1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one

1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one (PubChem CID 3738757) has the molecular formula C26H24BrN3O and a molecular weight of 474.40 g/mol. Its IUPAC name is 1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one.

Molecular Properties

• Compound Name: 1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
• PubChem CID: 3738757
• Molecular Formula: C26H24BrN3O
• Molecular Weight: 474.40 g/mol
• Exact Mass: 473.11
• IUPAC Name: 1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one
• SMILES: CN(C)c1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)C=Cc2ccccc2)cc1
• InChI: InChI=1S/C26H24BrN3O/c1-29(2)23-15-11-21(12-16-23)25-18-24(20-9-13-22(27)14-10-20)28-30(25)26(31)17-8-19-6-4-3-5-7-19/h3-17,25H,18H2,1-2H3
• InChIKey: NYTSLFJDMFHKHZ-UHFFFAOYSA-N
• XLogP: 5.91
• TPSA: 35.91 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 5
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	474.40
LogP ≤ 5	5.91
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'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?

The IUPAC name of 1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one (CID 3738757) is 1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one.

What is the SMILES notation for 1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?

The canonical SMILES for 1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one is CN(C)c1ccc(C2CC(c3ccc(Br)cc3)=NN2C(=O)C=Cc2ccccc2)cc1.

What is the InChIKey of 1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?

The InChIKey is NYTSLFJDMFHKHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H24BrN3O/c1-29(2)23-15-11-21(12-16-23)25-18-24(20-9-13-22(27)14-10-20)28-30(25)26(31)17-8-19-6-4-3-5-7-19/h3-17,25H,18H2,1-2H3.

What are the key properties of 1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one?

1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one has a molecular weight of 474.40 g/mol, XLogP of 5.91, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[5-(4-bromophenyl)-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-2-yl]-3-phenylprop-2-en-1-one is sourced from PubChem (CID 3738757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).