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

C19H24N4O4S — CID 135896645

IUPAC1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NNC(c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=S
InChIInChI=1S/C19H24N4O4S/c1-4-5-8-23-18(25)16(17(24)20-19(23)28)14-10-13(21-22-14)12-7-6-11(26-2)9-15(12)27-3/h6-7,9,13,21,25H,4-5,8,10H2,1-3H3,(H,20,24,28)
InChIKeyFQWRNLLRJIHSPO-UHFFFAOYSA-N
MW404.49 g/mol
LogP2.87
Rot. Bonds7

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

1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 135896645) has the molecular formula C19H24N4O4S and a molecular weight of 404.49 g/mol. Its IUPAC name is 1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID135896645
Molecular FormulaC19H24N4O4S
Molecular Weight404.49 g/mol
Exact Mass404.15
IUPAC Name1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NNC(c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=S
InChIInChI=1S/C19H24N4O4S/c1-4-5-8-23-18(25)16(17(24)20-19(23)28)14-10-13(21-22-14)12-7-6-11(26-2)9-15(12)27-3/h6-7,9,13,21,25H,4-5,8,10H2,1-3H3,(H,20,24,28)
InChIKeyFQWRNLLRJIHSPO-UHFFFAOYSA-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-[(5S)-5-(2-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136887998
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-5-[(5R)-5-(3,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135880712
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-butyl-6-hydroxy-5-[(5R)-5-(4-propan-2-ylphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-2-sulfanylidenepyrimidin-4-one
CID 136879786
1-cyclohexyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
CID 135969974
1-cyclohexyl-5-[(5R)-5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxypyrimidine-2,4-dione
CID 136804491
5-[(5S)-5-(2,5-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-1-(2-phenylethyl)pyrimidine-2,4-dione
CID 136804550
5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 136888008
1-butyl-5-[2-(2,4-dimethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxypyrimidine-2,4-dione
CID 135594896
6-hydroxy-5-[(5S)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-1-(3-methoxypropyl)pyrimidine-2,4-dione
CID 135577620
1-butyl-6-hydroxy-5-(5-phenyl-4,5-dihydro-1H-pyrazol-3-yl)pyrimidine-2,4-dione
CID 135969950

Frequently Asked Questions

What is the IUPAC name of 1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 135896645) is 1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)c(C2=NNC(c3ccc(OC)cc3OC)C2)c(=O)[nH]c1=S.
What is the InChIKey of 1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is FQWRNLLRJIHSPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H24N4O4S/c1-4-5-8-23-18(25)16(17(24)20-19(23)28)14-10-13(21-22-14)12-7-6-11(26-2)9-15(12)27-3/h6-7,9,13,21,25H,4-5,8,10H2,1-3H3,(H,20,24,28).
What are the key properties of 1-butyl-5-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
1-butyl-5-[5-(2,4-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-[5-(2,4-dimethoxyphenyl)-4,5-dihydro-1H-pyrazol-3-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135896645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).