1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione

C23H21BrN4O4 — CID 135970276

About 1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione

1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 135970276) has the molecular formula C23H21BrN4O4 and a molecular weight of 497.35 g/mol. Its IUPAC name is 1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
• PubChem CID: 135970276
• Molecular Formula: C23H21BrN4O4
• Molecular Weight: 497.35 g/mol
• Exact Mass: 496.07
• IUPAC Name: 1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
• SMILES: CCC(=O)N1N=C(c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1c1ccc(Br)cc1
• InChI: InChI=1S/C23H21BrN4O4/c1-2-19(29)28-18(15-8-10-16(24)11-9-15)12-17(26-28)20-21(30)25-23(32)27(22(20)31)13-14-6-4-3-5-7-14/h3-11,18,31H,2,12-13H2,1H3,(H,25,30,32)
• InChIKey: ZAIVSEDRIQIBSI-UHFFFAOYSA-N
• XLogP: 3.14
• TPSA: 107.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 5
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	497.35
LogP ≤ 5	3.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?

The IUPAC name of 1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione (CID 135970276) is 1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione.

What is the SMILES notation for 1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?

The canonical SMILES for 1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione is CCC(=O)N1N=C(c2c(O)n(Cc3ccccc3)c(=O)[nH]c2=O)CC1c1ccc(Br)cc1.

What is the InChIKey of 1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?

The InChIKey is ZAIVSEDRIQIBSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21BrN4O4/c1-2-19(29)28-18(15-8-10-16(24)11-9-15)12-17(26-28)20-21(30)25-23(32)27(22(20)31)13-14-6-4-3-5-7-14/h3-11,18,31H,2,12-13H2,1H3,(H,25,30,32).

What are the key properties of 1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione?

1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 497.35 g/mol, XLogP of 3.14, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-benzyl-5-[3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135970276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).