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

C21H17ClN4O5 — CID 135970210

IUPAC5-[2-acetyl-3-(4-hydroxyphenyl)-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)CC1c1ccc(O)cc1
InChIInChI=1S/C21H17ClN4O5/c1-11(27)26-17(12-5-7-15(28)8-6-12)10-16(24-26)18-19(29)23-21(31)25(20(18)30)14-4-2-3-13(22)9-14/h2-9,17,28,30H,10H2,1H3,(H,23,29,31)
InChIKeyVIUVFEUIMIPBBJ-UHFFFAOYSA-N
MW440.84 g/mol
LogP2.29
Rot. Bonds3

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

5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione (PubChem CID 135970210) has the molecular formula C21H17ClN4O5 and a molecular weight of 440.84 g/mol. Its IUPAC name is 5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione.

Molecular Properties

Compound Name5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
PubChem CID135970210
Molecular FormulaC21H17ClN4O5
Molecular Weight440.84 g/mol
Exact Mass440.09
IUPAC Name5-[2-acetyl-3-(4-hydroxyphenyl)-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)CC1c1ccc(O)cc1
InChIInChI=1S/C21H17ClN4O5/c1-11(27)26-17(12-5-7-15(28)8-6-12)10-16(24-26)18-19(29)23-21(31)25(20(18)30)14-4-2-3-13(22)9-14/h2-9,17,28,30H,10H2,1H3,(H,23,29,31)
InChIKeyVIUVFEUIMIPBBJ-UHFFFAOYSA-N
XLogP2.29
TPSA127.99 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500440.84
LogP ≤ 52.29
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

1-(3-chlorophenyl)-6-hydroxy-5-[(3S)-3-(4-hydroxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]pyrimidine-2,4-dione
CID 136805005
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-[2-acetyl-3-(3-methylthiophen-2-yl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970209
5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136743218
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-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
1-(3-chlorophenyl)-6-hydroxy-5-[(5R)-5-(4-hydroxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 136804668
5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804990
5-[(3S)-2-acetyl-3-(3,4,5-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(4-chlorophenyl)-6-hydroxypyrimidine-2,4-dione
CID 135915600

Frequently Asked Questions

What is the IUPAC name of 5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The IUPAC name of 5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione (CID 135970210) is 5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione.
What is the SMILES notation for 5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The canonical SMILES for 5-[2-acetyl-3-(4-hydroxyphenyl)-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)CC1c1ccc(O)cc1.
What is the InChIKey of 5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
The InChIKey is VIUVFEUIMIPBBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17ClN4O5/c1-11(27)26-17(12-5-7-15(28)8-6-12)10-16(24-26)18-19(29)23-21(31)25(20(18)30)14-4-2-3-13(22)9-14/h2-9,17,28,30H,10H2,1H3,(H,23,29,31).
What are the key properties of 5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione?
5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione has a molecular weight of 440.84 g/mol, XLogP of 2.29, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-acetyl-3-(4-hydroxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3-chlorophenyl)-6-hydroxypyrimidine-2,4-dione is sourced from PubChem (CID 135970210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).