5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one

C16H18N4O4S — CID 136718239

IUPAC5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc([C@@H]2CC(c3c(O)n(C)c(=S)[nH]c3=O)=NN2)cc1OC
InChIInChI=1S/C16H18N4O4S/c1-20-15(22)13(14(21)17-16(20)25)10-7-9(18-19-10)8-4-5-11(23-2)12(6-8)24-3/h4-6,9,18,22H,7H2,1-3H3,(H,17,21,25)/t9-/m0/s1
InChIKeyMAHSFZDPYDOYPY-VIFPVBQESA-N
MW362.41 g/mol
LogP1.60
Rot. Bonds4

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

5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (PubChem CID 136718239) has the molecular formula C16H18N4O4S and a molecular weight of 362.41 g/mol. Its IUPAC name is 5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
PubChem CID136718239
Molecular FormulaC16H18N4O4S
Molecular Weight362.41 g/mol
Exact Mass362.10
IUPAC Name5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
SMILESCOc1ccc([C@@H]2CC(c3c(O)n(C)c(=S)[nH]c3=O)=NN2)cc1OC
InChIInChI=1S/C16H18N4O4S/c1-20-15(22)13(14(21)17-16(20)25)10-7-9(18-19-10)8-4-5-11(23-2)12(6-8)24-3/h4-6,9,18,22H,7H2,1-3H3,(H,17,21,25)/t9-/m0/s1
InChIKeyMAHSFZDPYDOYPY-VIFPVBQESA-N
XLogP1.60
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.41
LogP ≤ 51.60
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135880712
6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-methylpyrimidine-2,4-dione
CID 136804716
1-butyl-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136887995
1-(4-chlorophenyl)-5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
CID 4912677
5-[5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970036
5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 136804615
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
5-[(3S)-3-(3,4-dimethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 136879707
6-hydroxy-5-[5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(2-methoxyphenyl)pyrimidine-2,4-dione
CID 135970023
1-benzyl-6-hydroxy-5-[5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135651746
1-benzyl-6-hydroxy-5-[(5S)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135766825
1-butyl-6-hydroxy-2-sulfanylidene-5-[(5S)-5-(2,3,4-trimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidin-4-one
CID 136887988

Frequently Asked Questions

What is the IUPAC name of 5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one (CID 136718239) is 5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is COc1ccc([C@@H]2CC(c3c(O)n(C)c(=S)[nH]c3=O)=NN2)cc1OC.
What is the InChIKey of 5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
The InChIKey is MAHSFZDPYDOYPY-VIFPVBQESA-N. The full InChI is InChI=1S/C16H18N4O4S/c1-20-15(22)13(14(21)17-16(20)25)10-7-9(18-19-10)8-4-5-11(23-2)12(6-8)24-3/h4-6,9,18,22H,7H2,1-3H3,(H,17,21,25)/t9-/m0/s1.
What are the key properties of 5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one?
5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one has a molecular weight of 362.41 g/mol, XLogP of 1.60, 4 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136718239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).