4-[[5-(3-bromo-4-methylphenyl)furan-2-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

C32H27BrN4O3 — CID 126372640

About 4-[[5-(3-bromo-4-methylphenyl)furan-2-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one

4-[[5-(3-bromo-4-methylphenyl)furan-2-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (PubChem CID 126372640) has the molecular formula C32H27BrN4O3 and a molecular weight of 595.50 g/mol. Its IUPAC name is 4-[[5-(3-bromo-4-methylphenyl)furan-2-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.

Molecular Properties

• Compound Name: 4-[[5-(3-bromo-4-methylphenyl)furan-2-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
• PubChem CID: 126372640
• Molecular Formula: C32H27BrN4O3
• Molecular Weight: 595.50 g/mol
• Exact Mass: 594.13
• IUPAC Name: 4-[[5-(3-bromo-4-methylphenyl)furan-2-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one
• SMILES: Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3ccc(C)c(Br)c3)o2)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1
• InChI: InChI=1S/C32H27BrN4O3/c1-17-4-9-20(10-5-17)29-27(31(38)36-34-29)26(25-15-14-24(40-25)22-13-8-19(3)23(33)16-22)28-30(35-37-32(28)39)21-11-6-18(2)7-12-21/h4-16,26H,1-3H3,(H2,34,36,38)(H2,35,37,39)
• InChIKey: LCIYYCBQGHQSFI-UHFFFAOYSA-N
• XLogP: 7.18
• TPSA: 110.44 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	595.50
LogP ≤ 5	7.18
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	3

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(3-bromo-4-methylphenyl)furan-2-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?

The IUPAC name of 4-[[5-(3-bromo-4-methylphenyl)furan-2-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one (CID 126372640) is 4-[[5-(3-bromo-4-methylphenyl)furan-2-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one.

What is the SMILES notation for 4-[[5-(3-bromo-4-methylphenyl)furan-2-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?

The canonical SMILES for 4-[[5-(3-bromo-4-methylphenyl)furan-2-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is Cc1ccc(-c2[nH][nH]c(=O)c2C(c2ccc(-c3ccc(C)c(Br)c3)o2)c2c(-c3ccc(C)cc3)[nH][nH]c2=O)cc1.

What is the InChIKey of 4-[[5-(3-bromo-4-methylphenyl)furan-2-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?

The InChIKey is LCIYYCBQGHQSFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H27BrN4O3/c1-17-4-9-20(10-5-17)29-27(31(38)36-34-29)26(25-15-14-24(40-25)22-13-8-19(3)23(33)16-22)28-30(35-37-32(28)39)21-11-6-18(2)7-12-21/h4-16,26H,1-3H3,(H2,34,36,38)(H2,35,37,39).

What are the key properties of 4-[[5-(3-bromo-4-methylphenyl)furan-2-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one?

4-[[5-(3-bromo-4-methylphenyl)furan-2-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one has a molecular weight of 595.50 g/mol, XLogP of 7.18, 6 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[[5-(3-bromo-4-methylphenyl)furan-2-yl]-[3-(4-methylphenyl)-5-oxo-1,2-dihydropyrazol-4-yl]methyl]-5-(4-methylphenyl)-1,2-dihydropyrazol-3-one is sourced from PubChem (CID 126372640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).