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

C19H21ClN4O3S — CID 135896694

IUPAC5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN(C(C)=O)C(c3ccc(Cl)cc3)C2)c(=O)[nH]c1=S
InChIInChI=1S/C19H21ClN4O3S/c1-3-4-9-23-18(27)16(17(26)21-19(23)28)14-10-15(24(22-14)11(2)25)12-5-7-13(20)8-6-12/h5-8,15,27H,3-4,9-10H2,1-2H3,(H,21,26,28)
InChIKeyKEQHTZXNNRCRDH-UHFFFAOYSA-N
MW420.92 g/mol
LogP3.76
Rot. Bonds5

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

5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (PubChem CID 135896694) has the molecular formula C19H21ClN4O3S and a molecular weight of 420.92 g/mol. Its IUPAC name is 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.

Molecular Properties

Compound Name5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
PubChem CID135896694
Molecular FormulaC19H21ClN4O3S
Molecular Weight420.92 g/mol
Exact Mass420.10
IUPAC Name5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
SMILESCCCCn1c(O)c(C2=NN(C(C)=O)C(c3ccc(Cl)cc3)C2)c(=O)[nH]c1=S
InChIInChI=1S/C19H21ClN4O3S/c1-3-4-9-23-18(27)16(17(26)21-19(23)28)14-10-15(24(22-14)11(2)25)12-5-7-13(20)8-6-12/h5-8,15,27H,3-4,9-10H2,1-2H3,(H,21,26,28)
InChIKeyKEQHTZXNNRCRDH-UHFFFAOYSA-N
XLogP3.76
TPSA90.69 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500420.92
LogP ≤ 53.76
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

5-[2-acetyl-3-(4-bromophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 135896695
5-[(3R)-2-acetyl-3-(4-ethoxyphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 136830588
5-[(3S)-2-acetyl-3-(4-propan-2-ylphenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135880653
5-[(3S)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-6-hydroxy-1-methylpyrimidine-2,4-dione
CID 136743218
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]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970117
1-butyl-5-[(2R)-2-(4-chlorophenyl)-2,3-dihydro-1,5-benzothiazepin-4-yl]-6-hydroxy-2-sulfanylidenepyrimidin-4-one
CID 136879816
5-[2-acetyl-3-(1,3-benzodioxol-5-yl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 135970123
5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-(3,5-dimethylphenyl)-6-hydroxypyrimidine-2,4-dione
CID 135970195
5-[(3S)-3-(4-bromophenyl)-2-propanoyl-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxypyrimidine-2,4-dione
CID 136804843
5-[(3R)-2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-cyclohexyl-6-hydroxypyrimidine-2,4-dione
CID 136718262
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-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The IUPAC name of 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one (CID 135896694) is 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one.
What is the SMILES notation for 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The canonical SMILES for 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is CCCCn1c(O)c(C2=NN(C(C)=O)C(c3ccc(Cl)cc3)C2)c(=O)[nH]c1=S.
What is the InChIKey of 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
The InChIKey is KEQHTZXNNRCRDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN4O3S/c1-3-4-9-23-18(27)16(17(26)21-19(23)28)14-10-15(24(22-14)11(2)25)12-5-7-13(20)8-6-12/h5-8,15,27H,3-4,9-10H2,1-2H3,(H,21,26,28).
What are the key properties of 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one?
5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one has a molecular weight of 420.92 g/mol, XLogP of 3.76, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[2-acetyl-3-(4-chlorophenyl)-3,4-dihydropyrazol-5-yl]-1-butyl-6-hydroxy-2-sulfanylidenepyrimidin-4-one is sourced from PubChem (CID 135896694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).