1-(3-chlorophenyl)-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione

C21H19ClN4O4 — CID 136804660

About 1-(3-chlorophenyl)-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione

1-(3-chlorophenyl)-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione (PubChem CID 136804660) has the molecular formula C21H19ClN4O4 and a molecular weight of 426.86 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
• PubChem CID: 136804660
• Molecular Formula: C21H19ClN4O4
• Molecular Weight: 426.86 g/mol
• Exact Mass: 426.11
• IUPAC Name: 1-(3-chlorophenyl)-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
• SMILES: CCOc1ccccc1[C@H]1CC(c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)=NN1
• InChI: InChI=1S/C21H19ClN4O4/c1-2-30-17-9-4-3-8-14(17)15-11-16(25-24-15)18-19(27)23-21(29)26(20(18)28)13-7-5-6-12(22)10-13/h3-10,15,24,28H,2,11H2,1H3,(H,23,27,29)/t15-/m1/s1
• InChIKey: RDLAACUYSVVCNU-OAHLLOKOSA-N
• XLogP: 2.72
• TPSA: 108.71 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	426.86
LogP ≤ 5	2.72
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(3-chlorophenyl)-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione (CID 136804660) is 1-(3-chlorophenyl)-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione.

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

The canonical SMILES for 1-(3-chlorophenyl)-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione is CCOc1ccccc1[C@H]1CC(c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)=NN1.

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

The InChIKey is RDLAACUYSVVCNU-OAHLLOKOSA-N. The full InChI is InChI=1S/C21H19ClN4O4/c1-2-30-17-9-4-3-8-14(17)15-11-16(25-24-15)18-19(27)23-21(29)26(20(18)28)13-7-5-6-12(22)10-13/h3-10,15,24,28H,2,11H2,1H3,(H,23,27,29)/t15-/m1/s1.

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

1-(3-chlorophenyl)-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione has a molecular weight of 426.86 g/mol, XLogP of 2.72, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 136804660), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).