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

C19H24N4O4S — CID 135880712

IUPAC1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN[C@@H](c3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=S
InChIInChI=1S/C19H24N4O4S/c1-4-5-8-23-18(25)16(17(24)20-19(23)28)13-10-12(21-22-13)11-6-7-14(26-2)15(9-11)27-3/h6-7,9,12,21,25H,4-5,8,10H2,1-3H3,(H,20,24,28)/t12-/m1/s1
InChIKeyQHFXNQZPHHNIMU-GFCCVEGCSA-N
MW404.49 g/mol
LogP2.87
Rot. Bonds7

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

1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 135880712) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID135880712
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN[C@@H](c3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=S
InChIInChI=1S/C19H24N4O4S/c1-4-5-8-23-18(25)16(17(24)20-19(23)28)13-10-12(21-22-13)11-6-7-14(26-2)15(9-11)27-3/h6-7,9,12,21,25H,4-5,8,10H2,1-3H3,(H,20,24,28)/t12-/m1/s1
InChIKeyQHFXNQZPHHNIMU-GFCCVEGCSA-N
XLogP2.87
TPSA100.87 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.49
LogP ≤ 52.87
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-6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136887995
5-[(5S)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-methyl-2-sulfanylidenepyrimidin-4-one
CID 136718239
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
1-butyl-6-hydroxy-5-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136887998
1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896645
1-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136879786
1-butyl-6-hydroxy-5-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)pyrimidine-2,4-dione
CID 135969950
6-hydroxy-5-[(5R)-5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-methylpyrimidine-2,4-dione
CID 136804716
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
1-benzyl-6-hydroxy-5-[5-(3-hydroxy-4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]pyrimidine-2,4-dione
CID 135651746

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 135880712) is 1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)c(C2=NN[C@@H](c3ccc(OC)c(OC)c3)C2)c(=O)[nH]c1=S.
What is the InChIKey of 1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is QHFXNQZPHHNIMU-GFCCVEGCSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-4-5-8-23-18(25)16(17(24)20-19(23)28)13-10-12(21-22-13)11-6-7-14(26-2)15(9-11)27-3/h6-7,9,12,21,25H,4-5,8,10H2,1-3H3,(H,20,24,28)/t12-/m1/s1.
What are the key properties of 1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 404.49 g/mol, XLogP of 2.87, 7 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135880712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).