5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione

C20H23BrN4O4 — CID 136804843

About 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione

5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione (PubChem CID 136804843) has the molecular formula C20H23BrN4O4 and a molecular weight of 463.33 g/mol. Its IUPAC name is 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
• PubChem CID: 136804843
• Molecular Formula: C20H23BrN4O4
• Molecular Weight: 463.33 g/mol
• Exact Mass: 462.09
• IUPAC Name: 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
• SMILES: CCCCn1c(O)c(C2=NN(C(=O)CC)[C@H](c3ccc(Br)cc3)C2)c(=O)[nH]c1=O
• InChI: InChI=1S/C20H23BrN4O4/c1-3-5-10-24-19(28)17(18(27)22-20(24)29)14-11-15(25(23-14)16(26)4-2)12-6-8-13(21)9-7-12/h6-9,15,28H,3-5,10-11H2,1-2H3,(H,22,27,29)/t15-/m0/s1
• InChIKey: FSDKMAQSCVMLJZ-HNNXBMFYSA-N
• XLogP: 2.89
• TPSA: 107.76 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 29
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	463.33
LogP ≤ 5	2.89
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

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

The IUPAC name of 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione (CID 136804843) is 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione.

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

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

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

The InChIKey is FSDKMAQSCVMLJZ-HNNXBMFYSA-N. The full InChI is InChI=1S/C20H23BrN4O4/c1-3-5-10-24-19(28)17(18(27)22-20(24)29)14-11-15(25(23-14)16(26)4-2)12-6-8-13(21)9-7-12/h6-9,15,28H,3-5,10-11H2,1-2H3,(H,22,27,29)/t15-/m0/s1.

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

5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione has a molecular weight of 463.33 g/mol, XLogP of 2.89, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 136804843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).