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

C20H17ClN4O4S — CID 135970209

IUPAC5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCC(=O)N1N=C(c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)CC1c1sccc1C
InChIInChI=1S/C20H17ClN4O4S/c1-10-6-7-30-17(10)15-9-14(23-25(15)11(2)26)16-18(27)22-20(29)24(19(16)28)13-5-3-4-12(21)8-13/h3-8,15,28H,9H2,1-2H3,(H,22,27,29)
InChIKeyWWHWJGMCCJROHY-UHFFFAOYSA-N
MW444.90 g/mol
LogP2.95
Rot. Bonds3

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

5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 135970209) has the molecular formula C20H17ClN4O4S and a molecular weight of 444.90 g/mol. Its IUPAC name is 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID135970209
Molecular FormulaC20H17ClN4O4S
Molecular Weight444.90 g/mol
Exact Mass444.07
IUPAC Name5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
SMILESCC(=O)N1N=C(c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)CC1c1sccc1C
InChIInChI=1S/C20H17ClN4O4S/c1-10-6-7-30-17(10)15-9-14(23-25(15)11(2)26)16-18(27)22-20(29)24(19(16)28)13-5-3-4-12(21)8-13/h3-8,15,28H,9H2,1-2H3,(H,22,27,29)
InChIKeyWWHWJGMCCJROHY-UHFFFAOYSA-N
XLogP2.95
TPSA107.76 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.90
LogP ≤ 52.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

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-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 135970181
5-[(3R)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830434
5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970204
5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970195
5-[(3S)-2-acetyl-3-(5-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830503
1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-(4-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136805005
1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-naphthalen-1-yl-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136804991
5-[(3S)-2-acetyl-3-(3,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136830435
5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135915600
1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-2-methyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136805227
5-[(3R)-2-acetyl-3-(4-hydroxy-3-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136836291

Frequently Asked Questions

What is the IUPAC name of 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione (CID 135970209) is 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione is CC(=O)N1N=C(c2c(O)n(-c3cccc(Cl)c3)c(=O)[nH]c2=O)CC1c1sccc1C.
What is the InChIKey of 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is WWHWJGMCCJROHY-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17ClN4O4S/c1-10-6-7-30-17(10)15-9-14(23-25(15)11(2)26)16-18(27)22-20(29)24(19(16)28)13-5-3-4-12(21)8-13/h3-8,15,28H,9H2,1-2H3,(H,22,27,29).
What are the key properties of 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 444.90 g/mol, XLogP of 2.95, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135970209), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).