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

C20H22N4O6 — CID 135970123

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

5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione (PubChem CID 135970123) has the molecular formula C20H22N4O6 and a molecular weight of 414.42 g/mol. Its IUPAC name is 5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
• PubChem CID: 135970123
• Molecular Formula: C20H22N4O6
• Molecular Weight: 414.42 g/mol
• Exact Mass: 414.15
• IUPAC Name: 5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
• SMILES: CCCCn1c(O)c(C2=NN(C(C)=O)C(c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H22N4O6/c1-3-4-7-23-19(27)17(18(26)21-20(23)28)13-9-14(24(22-13)11(2)25)12-5-6-15-16(8-12)30-10-29-15/h5-6,8,14,27H,3-4,7,9-10H2,1-2H3,(H,21,26,28)
• InChIKey: UOOCJQFMYGOUBM-UHFFFAOYSA-N
• XLogP: 1.47
• TPSA: 126.22 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 30
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	414.42
LogP ≤ 5	1.47
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Frequently Asked Questions

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

The IUPAC name of 5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione (CID 135970123) is 5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione.

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

The canonical SMILES for 5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione is CCCCn1c(O)c(C2=NN(C(C)=O)C(c3ccc4c(c3)OCO4)C2)c(=O)[nH]c1=O.

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

The InChIKey is UOOCJQFMYGOUBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22N4O6/c1-3-4-7-23-19(27)17(18(26)21-20(23)28)13-9-14(24(22-13)11(2)25)12-5-6-15-16(8-12)30-10-29-15/h5-6,8,14,27H,3-4,7,9-10H2,1-2H3,(H,21,26,28).

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

5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione has a molecular weight of 414.42 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135970123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).