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

C16H15ClN4O4 — CID 136743218

IUPAC5-[(3S)-2-acetyl-3-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C16H15ClN4O4/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-/m0/s1
InChIKeyOLYVGDHCGOADKW-LBPRGKRZSA-N
MW362.77 g/mol
LogP1.13
Rot. Bonds2

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

5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione (PubChem CID 136743218) has the molecular formula C16H15ClN4O4 and a molecular weight of 362.77 g/mol. Its IUPAC name is 5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
PubChem CID136743218
Molecular FormulaC16H15ClN4O4
Molecular Weight362.77 g/mol
Exact Mass362.08
IUPAC Name5-[(3S)-2-acetyl-3-(4-chlorophenyl)-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(Cl)cc1
InChIInChI=1S/C16H15ClN4O4/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-/m0/s1
InChIKeyOLYVGDHCGOADKW-LBPRGKRZSA-N
XLogP1.13
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.77
LogP ≤ 51.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

5-[(3R)-2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136805038
5-[(3R)-2-acetyl-3-[4-(dimethylamino)phenyl]-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135775172
5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970195
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-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136805025
5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970210
5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896694
5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830435
1-[3-(4-chlorophenyl)-5-(2,6-dihydroxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 135453059
5-[(3R)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136836291
5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135915600
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-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The IUPAC name of 5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione (CID 136743218) is 5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione.
What is the SMILES notation for 5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The canonical SMILES for 5-[(3S)-2-acetyl-3-(4-chlorophenyl)-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(Cl)cc1.
What is the InChIKey of 5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
The InChIKey is OLYVGDHCGOADKW-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H15ClN4O4/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-/m0/s1.
What are the key properties of 5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione?
5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione has a molecular weight of 362.77 g/mol, XLogP of 1.13, 2 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-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione is sourced from PubChem (CID 136743218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).