1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one

C27H22BrN5O3 — CID 118734057

About 1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one

1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (PubChem CID 118734057) has the molecular formula C27H22BrN5O3 and a molecular weight of 544.41 g/mol. Its IUPAC name is 1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.

Molecular Properties

• Compound Name: 1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
• PubChem CID: 118734057
• Molecular Formula: C27H22BrN5O3
• Molecular Weight: 544.41 g/mol
• Exact Mass: 543.09
• IUPAC Name: 1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one
• SMILES: CCC(=O)N1N=C(c2ccccc2)CC1c1cn(-c2ccc(Br)cc2)nc1-c1ccc([N+](=O)[O-])cc1
• InChI: InChI=1S/C27H22BrN5O3/c1-2-26(34)32-25(16-24(29-32)18-6-4-3-5-7-18)23-17-31(21-14-10-20(28)11-15-21)30-27(23)19-8-12-22(13-9-19)33(35)36/h3-15,17,25H,2,16H2,1H3
• InChIKey: SOSJNHGLJNDCDG-UHFFFAOYSA-N
• XLogP: 6.30
• TPSA: 93.63 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	544.41
LogP ≤ 5	6.30
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?

The IUPAC name of 1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one (CID 118734057) is 1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one.

What is the SMILES notation for 1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?

The canonical SMILES for 1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one is CCC(=O)N1N=C(c2ccccc2)CC1c1cn(-c2ccc(Br)cc2)nc1-c1ccc([N+](=O)[O-])cc1.

What is the InChIKey of 1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?

The InChIKey is SOSJNHGLJNDCDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H22BrN5O3/c1-2-26(34)32-25(16-24(29-32)18-6-4-3-5-7-18)23-17-31(21-14-10-20(28)11-15-21)30-27(23)19-8-12-22(13-9-19)33(35)36/h3-15,17,25H,2,16H2,1H3.

What are the key properties of 1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one?

1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one has a molecular weight of 544.41 g/mol, XLogP of 6.30, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[3-[1-(4-bromophenyl)-3-(4-nitrophenyl)pyrazol-4-yl]-5-phenyl-3,4-dihydropyrazol-2-yl]propan-1-one is sourced from PubChem (CID 118734057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).