5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

C17H17BrN4O4 — CID 136830487

About 5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione

5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (PubChem CID 136830487) has the molecular formula C17H17BrN4O4 and a molecular weight of 421.25 g/mol. Its IUPAC name is 5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

Molecular Properties

• Compound Name: 5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
• PubChem CID: 136830487
• Molecular Formula: C17H17BrN4O4
• Molecular Weight: 421.25 g/mol
• Exact Mass: 420.04
• IUPAC Name: 5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
• SMILES: CC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1ccc(Br)cc1
• InChI: InChI=1S/C17H17BrN4O4/c1-9(23)22-13(10-4-6-11(18)7-5-10)8-12(19-22)14-15(24)20(2)17(26)21(3)16(14)25/h4-7,13,24H,8H2,1-3H3/t13-/m0/s1
• InChIKey: DYKVQTCMMTZDMN-ZDUSSCGKSA-N
• XLogP: 1.25
• TPSA: 96.90 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 2
• Heavy Atoms: 26
• Complexity: —

Lipinski Rule of Five

Passes Rule of Five

Rule	Value
MW ≤ 500	421.25
LogP ≤ 5	1.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione (CID 136830487) is 5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione.

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

The canonical SMILES for 5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is CC(=O)N1N=C(c2c(O)n(C)c(=O)n(C)c2=O)C[C@H]1c1ccc(Br)cc1.

What is the InChIKey of 5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione?

The InChIKey is DYKVQTCMMTZDMN-ZDUSSCGKSA-N. The full InChI is InChI=1S/C17H17BrN4O4/c1-9(23)22-13(10-4-6-11(18)7-5-10)8-12(19-22)14-15(24)20(2)17(26)21(3)16(14)25/h4-7,13,24H,8H2,1-3H3/t13-/m0/s1.

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

5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione has a molecular weight of 421.25 g/mol, XLogP of 1.25, 2 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione is sourced from PubChem (CID 136830487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).