5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione

C24H24N4O5 — CID 136804753

About 5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione

5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (PubChem CID 136804753) has the molecular formula C24H24N4O5 and a molecular weight of 448.48 g/mol. Its IUPAC name is 5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
• PubChem CID: 136804753
• Molecular Formula: C24H24N4O5
• Molecular Weight: 448.48 g/mol
• Exact Mass: 448.17
• IUPAC Name: 5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
• SMILES: CCOc1ccc([C@@H]2CC(c3c(O)n(-c4ccccc4C)c(=O)[nH]c3=O)=NN2C(C)=O)cc1
• InChI: InChI=1S/C24H24N4O5/c1-4-33-17-11-9-16(10-12-17)20-13-18(26-28(20)15(3)29)21-22(30)25-24(32)27(23(21)31)19-8-6-5-7-14(19)2/h5-12,20,31H,4,13H2,1-3H3,(H,25,30,32)/t20-/m0/s1
• InChIKey: ZZSOVPJLNREXGC-FQEVSTJZSA-N
• XLogP: 2.64
• TPSA: 116.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 33
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	448.48
LogP ≤ 5	2.64
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?

The IUPAC name of 5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione (CID 136804753) is 5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione.

What is the SMILES notation for 5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?

The canonical SMILES for 5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is CCOc1ccc([C@@H]2CC(c3c(O)n(-c4ccccc4C)c(=O)[nH]c3=O)=NN2C(C)=O)cc1.

What is the InChIKey of 5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?

The InChIKey is ZZSOVPJLNREXGC-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H24N4O5/c1-4-33-17-11-9-16(10-12-17)20-13-18(26-28(20)15(3)29)21-22(30)25-24(32)27(23(21)31)19-8-6-5-7-14(19)2/h5-12,20,31H,4,13H2,1-3H3,(H,25,30,32)/t20-/m0/s1.

What are the key properties of 5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione?

5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione has a molecular weight of 448.48 g/mol, XLogP of 2.64, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 136804753), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).