5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

C19H22N4O5S — CID 135896720

IUPAC5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCCC(=O)N1N=C(c2c(O)n(C)c(=S)[nH]c2=O)CC1c1ccc(OC)cc1OC
InChIInChI=1S/C19H22N4O5S/c1-5-15(24)23-13(11-7-6-10(27-3)8-14(11)28-4)9-12(21-23)16-17(25)20-19(29)22(2)18(16)26/h6-8,13,26H,5,9H2,1-4H3,(H,20,25,29)
InChIKeyLLAQFOCZJGZPQF-UHFFFAOYSA-N
MW418.48 g/mol
LogP2.25
Rot. Bonds5

About 5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 135896720) has the molecular formula C19H22N4O5S and a molecular weight of 418.48 g/mol. Its IUPAC name is 5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID135896720
Molecular FormulaC19H22N4O5S
Molecular Weight418.48 g/mol
Exact Mass418.13
IUPAC Name5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCCC(=O)N1N=C(c2c(O)n(C)c(=S)[nH]c2=O)CC1c1ccc(OC)cc1OC
InChIInChI=1S/C19H22N4O5S/c1-5-15(24)23-13(11-7-6-10(27-3)8-14(11)28-4)9-12(21-23)16-17(25)20-19(29)22(2)18(16)26/h6-8,13,26H,5,9H2,1-4H3,(H,20,25,29)
InChIKeyLLAQFOCZJGZPQF-UHFFFAOYSA-N
XLogP2.25
TPSA109.15 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

6-hydroxy-1-methyl-5-[(3R)-2-propanoyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one
CID 136888013
5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 136879707
5-[(3R)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804962
5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 136804947
1-cyclohexyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804863
1-benzyl-5-[(3S)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804899
5-[(3R)-3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 136804954
5-[(3S)-3-[4-(dimethylamino)phenyl]-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 136879749
5-[3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135970334
1-[(3R)-5-(4-bromophenyl)-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-2-yl]propan-1-one
CID 7126124
5-[(3R)-2-acetyl-3-(2,4-dimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136830612
5-[(3R)-3-(1,3-benzodioxol-5-yl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 136917256

Frequently Asked Questions

What is the IUPAC name of 5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 135896720) is 5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is CCC(=O)N1N=C(c2c(O)n(C)c(=S)[nH]c2=O)CC1c1ccc(OC)cc1OC.
What is the InChIKey of 5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is LLAQFOCZJGZPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22N4O5S/c1-5-15(24)23-13(11-7-6-10(27-3)8-14(11)28-4)9-12(21-23)16-17(25)20-19(29)22(2)18(16)26/h6-8,13,26H,5,9H2,1-4H3,(H,20,25,29).
What are the key properties of 5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 418.48 g/mol, XLogP of 2.25, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(2,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135896720), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).