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

C25H26N4O6 — CID 136804945

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

5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione (PubChem CID 136804945) has the molecular formula C25H26N4O6 and a molecular weight of 478.51 g/mol. Its IUPAC name is 5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
• PubChem CID: 136804945
• Molecular Formula: C25H26N4O6
• Molecular Weight: 478.51 g/mol
• Exact Mass: 478.19
• IUPAC Name: 5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
• SMILES: CCOc1ccc([C@@H]2CC(c3c(O)n(-c4ccccc4OC)c(=O)[nH]c3=O)=NN2C(=O)CC)cc1
• InChI: InChI=1S/C25H26N4O6/c1-4-21(30)29-19(15-10-12-16(13-11-15)35-5-2)14-17(27-29)22-23(31)26-25(33)28(24(22)32)18-8-6-7-9-20(18)34-3/h6-13,19,32H,4-5,14H2,1-3H3,(H,26,31,33)/t19-/m0/s1
• InChIKey: RQVKHPMBMDGHPT-IBGZPJMESA-N
• XLogP: 2.73
• TPSA: 126.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 7
• Heavy Atoms: 35
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	478.51
LogP ≤ 5	2.73
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione (CID 136804945) is 5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione.

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

The canonical SMILES for 5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione is CCOc1ccc([C@@H]2CC(c3c(O)n(-c4ccccc4OC)c(=O)[nH]c3=O)=NN2C(=O)CC)cc1.

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

The InChIKey is RQVKHPMBMDGHPT-IBGZPJMESA-N. The full InChI is InChI=1S/C25H26N4O6/c1-4-21(30)29-19(15-10-12-16(13-11-15)35-5-2)14-17(27-29)22-23(31)26-25(33)28(24(22)32)18-8-6-7-9-20(18)34-3/h6-13,19,32H,4-5,14H2,1-3H3,(H,26,31,33)/t19-/m0/s1.

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

5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione has a molecular weight of 478.51 g/mol, XLogP of 2.73, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione is sourced from PubChem (CID 136804945), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).