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

C21H26N4O4S — CID 136830588

IUPAC5-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=S
InChIInChI=1S/C21H26N4O4S/c1-4-6-11-24-20(28)18(19(27)22-21(24)30)16-12-17(25(23-16)13(3)26)14-7-9-15(10-8-14)29-5-2/h7-10,17,28H,4-6,11-12H2,1-3H3,(H,22,27,30)/t17-/m1/s1
InChIKeyMTVKZRGIBRXAJV-QGZVFWFLSA-N
MW430.53 g/mol
LogP3.51
Rot. Bonds7

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

5-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 136830588) has the molecular formula C21H26N4O4S and a molecular weight of 430.53 g/mol. Its IUPAC name is 5-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID136830588
Molecular FormulaC21H26N4O4S
Molecular Weight430.53 g/mol
Exact Mass430.17
IUPAC Name5-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=S
InChIInChI=1S/C21H26N4O4S/c1-4-6-11-24-20(28)18(19(27)22-21(24)30)16-12-17(25(23-16)13(3)26)14-7-9-15(10-8-14)29-5-2/h7-10,17,28H,4-6,11-12H2,1-3H3,(H,22,27,30)/t17-/m1/s1
InChIKeyMTVKZRGIBRXAJV-QGZVFWFLSA-N
XLogP3.51
TPSA99.92 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500430.53
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

5-[2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970117
5-[2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896695
5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896694
5-[(3S)-2-acetyl-3-(2,3,4-trimethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 136888008
5-[2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1,3-dimethyl-2-sulfanylidenepyrimidin-4-one
CID 135896659
5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135880653
1-butyl-5-[2-(4-ethoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896777
5-[(3S)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-(2-methylphenyl)pyrimidine-2,4-dione
CID 136804753
5-[3-(4-ethoxyphenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 135970333
5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970123
5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 136804843
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-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 136830588) is 5-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)c(C2=NN(C(C)=O)[C@@H](c3ccc(OCC)cc3)C2)c(=O)[nH]c1=S.
What is the InChIKey of 5-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is MTVKZRGIBRXAJV-QGZVFWFLSA-N. The full InChI is InChI=1S/C21H26N4O4S/c1-4-6-11-24-20(28)18(19(27)22-21(24)30)16-12-17(25(23-16)13(3)26)14-7-9-15(10-8-14)29-5-2/h7-10,17,28H,4-6,11-12H2,1-3H3,(H,22,27,30)/t17-/m1/s1.
What are the key properties of 5-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 430.53 g/mol, XLogP of 3.51, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 136830588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).