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

C16H15BrN4O4 — CID 136805038

IUPAC5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
SMILESCC(=O)N1N=C(c2c(O)n(C)c(=O)[nH]c2=O)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN4O4/c1-8(22)21-12(9-3-5-10(17)6-4-9)7-11(19-21)13-14(23)18-16(25)20(2)15(13)24/h3-6,12,24H,7H2,1-2H3,(H,18,23,25)/t12-/m1/s1
InChIKeyDOXDGYTZHVLFEI-GFCCVEGCSA-N
MW407.22 g/mol
LogP1.24
Rot. Bonds2

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

5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione (PubChem CID 136805038) has the molecular formula C16H15BrN4O4 and a molecular weight of 407.22 g/mol. Its IUPAC name is 5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
PubChem CID136805038
Molecular FormulaC16H15BrN4O4
Molecular Weight407.22 g/mol
Exact Mass406.03
IUPAC Name5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
SMILESCC(=O)N1N=C(c2c(O)n(C)c(=O)[nH]c2=O)C[C@@H]1c1ccc(Br)cc1
InChIInChI=1S/C16H15BrN4O4/c1-8(22)21-12(9-3-5-10(17)6-4-9)7-11(19-21)13-14(23)18-16(25)20(2)15(13)24/h3-6,12,24H,7H2,1-2H3,(H,18,23,25)/t12-/m1/s1
InChIKeyDOXDGYTZHVLFEI-GFCCVEGCSA-N
XLogP1.24
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.22
LogP ≤ 51.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136743218
5-[(3R)-2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135775172
5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136805025
5-[(3S)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830487
5-[2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896695
5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 136804843
5-[3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135970333
5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970195
5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 136804819
5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970210
5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 136718262
5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135880653

Frequently Asked Questions

What is the IUPAC name of 5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione (CID 136805038) is 5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione is CC(=O)N1N=C(c2c(O)n(C)c(=O)[nH]c2=O)C[C@@H]1c1ccc(Br)cc1.
What is the InChIKey of 5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The InChIKey is DOXDGYTZHVLFEI-GFCCVEGCSA-N. The full InChI is InChI=1S/C16H15BrN4O4/c1-8(22)21-12(9-3-5-10(17)6-4-9)7-11(19-21)13-14(23)18-16(25)20(2)15(13)24/h3-6,12,24H,7H2,1-2H3,(H,18,23,25)/t12-/m1/s1.
What are the key properties of 5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione has a molecular weight of 407.22 g/mol, XLogP of 1.24, 2 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 136805038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).