5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

C19H22N4O4S — CID 136830685

IUPAC5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccccc1[C@@H]1CC(c2c(O)n(C)c(=S)n(C)c2=O)=NN1C(C)=O
InChIInChI=1S/C19H22N4O4S/c1-5-27-15-9-7-6-8-12(15)14-10-13(20-23(14)11(2)24)16-17(25)21(3)19(28)22(4)18(16)26/h6-9,14,25H,5,10H2,1-4H3/t14-/m0/s1
InChIKeyHJIIHGUSFIRECY-AWEZNQCLSA-N
MW402.48 g/mol
LogP2.26
Rot. Bonds4

About 5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 136830685) has the molecular formula C19H22N4O4S and a molecular weight of 402.48 g/mol. Its IUPAC name is 5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID136830685
Molecular FormulaC19H22N4O4S
Molecular Weight402.48 g/mol
Exact Mass402.14
IUPAC Name5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccccc1[C@@H]1CC(c2c(O)n(C)c(=S)n(C)c2=O)=NN1C(C)=O
InChIInChI=1S/C19H22N4O4S/c1-5-27-15-9-7-6-8-12(15)14-10-13(20-23(14)11(2)24)16-17(25)21(3)19(28)22(4)18(16)26/h6-9,14,25H,5,10H2,1-4H3/t14-/m0/s1
InChIKeyHJIIHGUSFIRECY-AWEZNQCLSA-N
XLogP2.26
TPSA89.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.48
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830684
5-[2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 135896659
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-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 135896622
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804760
1-[(3S)-5-(4-bromophenyl)-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-2-yl]ethanone
CID 96534001
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 136830688
5-[(3S)-2-acetyl-3-(4-nitrophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136830595
5-[(3R)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136879692
6-hydroxy-1,3-dimethyl-5-[2-propanoyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-2-sulfanylidenepyrimidin-4-one
CID 135896708
5-[3-(2-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-prop-2-enylpyrimidine-2,4-dione
CID 135970233
5-[2-acetyl-3-(2-methoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970125

Frequently Asked Questions

What is the IUPAC name of 5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 136830685) is 5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is CCOc1ccccc1[C@@H]1CC(c2c(O)n(C)c(=S)n(C)c2=O)=NN1C(C)=O.
What is the InChIKey of 5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is HJIIHGUSFIRECY-AWEZNQCLSA-N. The full InChI is InChI=1S/C19H22N4O4S/c1-5-27-15-9-7-6-8-12(15)14-10-13(20-23(14)11(2)24)16-17(25)21(3)19(28)22(4)18(16)26/h6-9,14,25H,5,10H2,1-4H3/t14-/m0/s1.
What are the key properties of 5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 402.48 g/mol, XLogP of 2.26, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136830685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).