5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

C15H13ClN4O3S — CID 127036157

IUPAC5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH][nH]c(=O)c1[C@@H](c1ccc(Cl)cc1)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C15H13ClN4O3S/c1-6-9(14(23)20-19-6)10(7-2-4-8(16)5-3-7)11-12(21)17-15(24)18-13(11)22/h2-5,10H,1H3,(H2,19,20,23)(H3,17,18,21,22,24)/t10-/m1/s1
InChIKeyTYFQMMUOLAZYGE-SNVBAGLBSA-N
MW364.81 g/mol
LogP2.30
Rot. Bonds3

About 5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one

5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (PubChem CID 127036157) has the molecular formula C15H13ClN4O3S and a molecular weight of 364.81 g/mol. Its IUPAC name is 5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.

Molecular Properties

Compound Name5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
PubChem CID127036157
Molecular FormulaC15H13ClN4O3S
Molecular Weight364.81 g/mol
Exact Mass364.04
IUPAC Name5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one
SMILESCc1[nH][nH]c(=O)c1[C@@H](c1ccc(Cl)cc1)c1c(O)[nH]c(=S)[nH]c1=O
InChIInChI=1S/C15H13ClN4O3S/c1-6-9(14(23)20-19-6)10(7-2-4-8(16)5-3-7)11-12(21)17-15(24)18-13(11)22/h2-5,10H,1H3,(H2,19,20,23)(H3,17,18,21,22,24)/t10-/m1/s1
InChIKeyTYFQMMUOLAZYGE-SNVBAGLBSA-N
XLogP2.30
TPSA117.53 Ų
H-Bond Donors5
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.81
LogP ≤ 52.30
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The IUPAC name of 5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one (CID 127036157) is 5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one.
What is the SMILES notation for 5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The canonical SMILES for 5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is Cc1[nH][nH]c(=O)c1[C@@H](c1ccc(Cl)cc1)c1c(O)[nH]c(=S)[nH]c1=O.
What is the InChIKey of 5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
The InChIKey is TYFQMMUOLAZYGE-SNVBAGLBSA-N. The full InChI is InChI=1S/C15H13ClN4O3S/c1-6-9(14(23)20-19-6)10(7-2-4-8(16)5-3-7)11-12(21)17-15(24)18-13(11)22/h2-5,10H,1H3,(H2,19,20,23)(H3,17,18,21,22,24)/t10-/m1/s1.
What are the key properties of 5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one?
5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one has a molecular weight of 364.81 g/mol, XLogP of 2.30, 3 rotatable bonds, 5 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(R)-(4-chlorophenyl)-(3-methyl-5-oxo-1,2-dihydropyrazol-4-yl)methyl]-6-hydroxy-2-sulfanylidene-1H-pyrimidin-4-one is sourced from PubChem (CID 127036157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).