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

C22H19ClN4O5 — CID 136805005

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

1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-(4-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione (PubChem CID 136805005) has the molecular formula C22H19ClN4O5 and a molecular weight of 454.87 g/mol. Its IUPAC name is 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-(4-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-(4-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
• PubChem CID: 136805005
• Molecular Formula: C22H19ClN4O5
• Molecular Weight: 454.87 g/mol
• Exact Mass: 454.10
• IUPAC Name: 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-(4-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
• SMILES: CCC(=O)N1N=C(c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)C[C@H]1c1ccc(O)cc1
• InChI: InChI=1S/C22H19ClN4O5/c1-2-18(29)27-17(12-6-8-15(28)9-7-12)11-16(25-27)19-20(30)24-22(32)26(21(19)31)14-5-3-4-13(23)10-14/h3-10,17,28,31H,2,11H2,1H3,(H,24,30,32)/t17-/m0/s1
• InChIKey: AMUWJSGUBUCGHS-KRWDZBQOSA-N
• XLogP: 2.68
• TPSA: 127.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 7
• Rotatable Bonds: 4
• Heavy Atoms: 32
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	454.87
LogP ≤ 5	2.68
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-(4-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione (CID 136805005) is 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-(4-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione.

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

The canonical SMILES for 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-(4-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione is CCC(=O)N1N=C(c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)C[C@H]1c1ccc(O)cc1.

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

The InChIKey is AMUWJSGUBUCGHS-KRWDZBQOSA-N. The full InChI is InChI=1S/C22H19ClN4O5/c1-2-18(29)27-17(12-6-8-15(28)9-7-12)11-16(25-27)19-20(30)24-22(32)26(21(19)31)14-5-3-4-13(23)10-14/h3-10,17,28,31H,2,11H2,1H3,(H,24,30,32)/t17-/m0/s1.

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

1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-(4-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione has a molecular weight of 454.87 g/mol, XLogP of 2.68, 4 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-(4-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione is sourced from PubChem (CID 136805005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).