5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

C17H20N4O3S — CID 135896622

IUPAC5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccccc1C1CC(c2c(O)n(C)c(=S)n(C)c2=O)=NN1
InChIInChI=1S/C17H20N4O3S/c1-4-24-13-8-6-5-7-10(13)11-9-12(19-18-11)14-15(22)20(2)17(25)21(3)16(14)23/h5-8,11,18,22H,4,9H2,1-3H3
InChIKeyJKYOVZOGVVDNMH-UHFFFAOYSA-N
MW360.44 g/mol
LogP2.00
Rot. Bonds4

About 5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one

5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 135896622) has the molecular formula C17H20N4O3S and a molecular weight of 360.44 g/mol. Its IUPAC name is 5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
PubChem CID135896622
Molecular FormulaC17H20N4O3S
Molecular Weight360.44 g/mol
Exact Mass360.13
IUPAC Name5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
SMILESCCOc1ccccc1C1CC(c2c(O)n(C)c(=S)n(C)c2=O)=NN1
InChIInChI=1S/C17H20N4O3S/c1-4-24-13-8-6-5-7-10(13)11-9-12(19-18-11)14-15(22)20(2)17(25)21(3)16(14)23/h5-8,11,18,22H,4,9H2,1-3H3
InChIKeyJKYOVZOGVVDNMH-UHFFFAOYSA-N
XLogP2.00
TPSA80.78 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.44
LogP ≤ 52.00
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-5-[(5R)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethylpyrimidine-2,4-dione
CID 136804405
5-[(3S)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136830685
5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 135970006
6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 136887977
1-cyclohexyl-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804499
1-(3-chlorophenyl)-5-[(5R)-5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804660
6-hydroxy-1,3-dimethyl-5-[(5S)-5-(4-nitrophenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136879635
1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136887998
5-[(3R)-2-acetyl-3-(2-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethylpyrimidine-2,4-dione
CID 136830684
6-hydroxy-1,3-dimethyl-5-(5-naphthalen-2-yl-4,5-dihydro-1H-pyrazol-3-yl)pyrimidine-2,4-dione
CID 167015543
5-[2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 135896659
1-[5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]naphthalen-2-ol
CID 177249095

Frequently Asked Questions

What is the IUPAC name of 5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one (CID 135896622) is 5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is CCOc1ccccc1C1CC(c2c(O)n(C)c(=S)n(C)c2=O)=NN1.
What is the InChIKey of 5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is JKYOVZOGVVDNMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H20N4O3S/c1-4-24-13-8-6-5-7-10(13)11-9-12(19-18-11)14-15(22)20(2)17(25)21(3)16(14)23/h5-8,11,18,22H,4,9H2,1-3H3.
What are the key properties of 5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one?
5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 360.44 g/mol, XLogP of 2.00, 4 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(2-ethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135896622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).