1-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione

C24H23ClN4O5 — CID 136804996

About 1-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione

1-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 136804996) has the molecular formula C24H23ClN4O5 and a molecular weight of 482.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
• PubChem CID: 136804996
• Molecular Formula: C24H23ClN4O5
• Molecular Weight: 482.92 g/mol
• Exact Mass: 482.14
• IUPAC Name: 1-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
• SMILES: CCOc1ccccc1[C@H]1CC(c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)=NN1C(=O)CC
• InChI: InChI=1S/C24H23ClN4O5/c1-3-20(30)29-18(16-10-5-6-11-19(16)34-4-2)13-17(27-29)21-22(31)26-24(33)28(23(21)32)15-9-7-8-14(25)12-15/h5-12,18,32H,3-4,13H2,1-2H3,(H,26,31,33)/t18-/m1/s1
• InChIKey: KLCNSGWCCLJWNO-GOSISDBHSA-N
• XLogP: 3.37
• TPSA: 116.99 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 7
• Rotatable Bonds: 6
• Heavy Atoms: 34
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	482.92
LogP ≤ 5	3.37
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione (CID 136804996) is 1-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione.

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

The canonical SMILES for 1-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione is CCOc1ccccc1[C@H]1CC(c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)=NN1C(=O)CC.

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

The InChIKey is KLCNSGWCCLJWNO-GOSISDBHSA-N. The full InChI is InChI=1S/C24H23ClN4O5/c1-3-20(30)29-18(16-10-5-6-11-19(16)34-4-2)13-17(27-29)21-22(31)26-24(33)28(23(21)32)15-9-7-8-14(25)12-15/h5-12,18,32H,3-4,13H2,1-2H3,(H,26,31,33)/t18-/m1/s1.

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

1-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 482.92 g/mol, XLogP of 3.37, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-5-[(3R)-3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 136804996), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).