1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione

C23H23ClN4O3 — CID 136805227

About 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione

1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione (PubChem CID 136805227) has the molecular formula C23H23ClN4O3 and a molecular weight of 438.92 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
• PubChem CID: 136805227
• Molecular Formula: C23H23ClN4O3
• Molecular Weight: 438.92 g/mol
• Exact Mass: 438.15
• IUPAC Name: 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
• SMILES: CC(C)c1ccc([C@@H]2CC(c3c(O)n(-c4cccc(Cl)c4)c(=O)[nH]c3=O)=NN2C)cc1
• InChI: InChI=1S/C23H23ClN4O3/c1-13(2)14-7-9-15(10-8-14)19-12-18(26-27(19)3)20-21(29)25-23(31)28(22(20)30)17-6-4-5-16(24)11-17/h4-11,13,19,30H,12H2,1-3H3,(H,25,29,31)/t19-/m0/s1
• InChIKey: PCTREBCAKUJDIG-IBGZPJMESA-N
• XLogP: 3.79
• TPSA: 90.69 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 31
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	438.92
LogP ≤ 5	3.79
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione?

The IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione (CID 136805227) is 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione.

What is the SMILES notation for 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione?

The canonical SMILES for 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione is CC(C)c1ccc([C@@H]2CC(c3c(O)n(-c4cccc(Cl)c4)c(=O)[nH]c3=O)=NN2C)cc1.

What is the InChIKey of 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione?

The InChIKey is PCTREBCAKUJDIG-IBGZPJMESA-N. The full InChI is InChI=1S/C23H23ClN4O3/c1-13(2)14-7-9-15(10-8-14)19-12-18(26-27(19)3)20-21(29)25-23(31)28(22(20)30)17-6-4-5-16(24)11-17/h4-11,13,19,30H,12H2,1-3H3,(H,25,29,31)/t19-/m0/s1.

What are the key properties of 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione?

1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione has a molecular weight of 438.92 g/mol, XLogP of 3.79, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 136805227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).