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

C31H25BrN2O2 — CID 3284862

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

3-[4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (PubChem CID 3284862) has the molecular formula C31H25BrN2O2 and a molecular weight of 537.46 g/mol. Its IUPAC name is 3-[4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

Molecular Properties

• Compound Name: 3-[4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
• PubChem CID: 3284862
• Molecular Formula: C31H25BrN2O2
• Molecular Weight: 537.46 g/mol
• Exact Mass: 536.11
• IUPAC Name: 3-[4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one
• SMILES: COc1ccc(C(=O)C=Cc2ccc(N3N=C(c4ccccc4)CC3c3ccc(Br)cc3)cc2)cc1
• InChI: InChI=1S/C31H25BrN2O2/c1-36-28-18-12-25(13-19-28)31(35)20-9-22-7-16-27(17-8-22)34-30(24-10-14-26(32)15-11-24)21-29(33-34)23-5-3-2-4-6-23/h2-20,30H,21H2,1H3
• InChIKey: DZBAVQXQANSXLV-UHFFFAOYSA-N
• XLogP: 7.71
• TPSA: 41.90 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.46
LogP ≤ 5	7.71
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

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

The IUPAC name of 3-[4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one (CID 3284862) is 3-[4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one.

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

The canonical SMILES for 3-[4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is COc1ccc(C(=O)C=Cc2ccc(N3N=C(c4ccccc4)CC3c3ccc(Br)cc3)cc2)cc1.

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

The InChIKey is DZBAVQXQANSXLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25BrN2O2/c1-36-28-18-12-25(13-19-28)31(35)20-9-22-7-16-27(17-8-22)34-30(24-10-14-26(32)15-11-24)21-29(33-34)23-5-3-2-4-6-23/h2-20,30H,21H2,1H3.

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

3-[4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one has a molecular weight of 537.46 g/mol, XLogP of 7.71, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-[3-(4-bromophenyl)-5-phenyl-3,4-dihydropyrazol-2-yl]phenyl]-1-(4-methoxyphenyl)prop-2-en-1-one is sourced from PubChem (CID 3284862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).