5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione

C22H28N4O4 — CID 135880653

About 5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione

5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione (PubChem CID 135880653) has the molecular formula C22H28N4O4 and a molecular weight of 412.49 g/mol. Its IUPAC name is 5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
• PubChem CID: 135880653
• Molecular Formula: C22H28N4O4
• Molecular Weight: 412.49 g/mol
• Exact Mass: 412.21
• IUPAC Name: 5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
• SMILES: CCCCn1c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(C(C)C)cc3)C2)c(=O)[nH]c1=O
• InChI: InChI=1S/C22H28N4O4/c1-5-6-11-25-21(29)19(20(28)23-22(25)30)17-12-18(26(24-17)14(4)27)16-9-7-15(8-10-16)13(2)3/h7-10,13,18,29H,5-6,11-12H2,1-4H3,(H,23,28,30)/t18-/m0/s1
• InChIKey: PPWZNFLSFAXFME-SFHVURJKSA-N
• XLogP: 2.86
• TPSA: 107.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	412.49
LogP ≤ 5	2.86
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione?

The IUPAC name of 5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione (CID 135880653) is 5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione.

What is the SMILES notation for 5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione?

The canonical SMILES for 5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(C2=NN(C(C)=O)[C@H](c3ccc(C(C)C)cc3)C2)c(=O)[nH]c1=O.

What is the InChIKey of 5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione?

The InChIKey is PPWZNFLSFAXFME-SFHVURJKSA-N. The full InChI is InChI=1S/C22H28N4O4/c1-5-6-11-25-21(29)19(20(28)23-22(25)30)17-12-18(26(24-17)14(4)27)16-9-7-15(8-10-16)13(2)3/h7-10,13,18,29H,5-6,11-12H2,1-4H3,(H,23,28,30)/t18-/m0/s1.

What are the key properties of 5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione?

5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione has a molecular weight of 412.49 g/mol, XLogP of 2.86, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135880653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).