2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one

C16H15N3OS — CID 16584449

IUPAC2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(CSc3ccccn3)cc2=O)cc1
InChIInChI=1S/C16H15N3OS/c1-12-5-7-14(8-6-12)19-16(20)10-13(18-19)11-21-15-4-2-3-9-17-15/h2-10,18H,11H2,1H3
InChIKeyARXWCHFTXALQFY-UHFFFAOYSA-N
MW297.38 g/mol
LogP3.16
Rot. Bonds4

About 2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one

2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one (PubChem CID 16584449) has the molecular formula C16H15N3OS and a molecular weight of 297.38 g/mol. Its IUPAC name is 2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one.

Molecular Properties

Compound Name2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one
PubChem CID16584449
Molecular FormulaC16H15N3OS
Molecular Weight297.38 g/mol
Exact Mass297.09
IUPAC Name2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one
SMILESCc1ccc(-n2[nH]c(CSc3ccccn3)cc2=O)cc1
InChIInChI=1S/C16H15N3OS/c1-12-5-7-14(8-6-12)19-16(20)10-13(18-19)11-21-15-4-2-3-9-17-15/h2-10,18H,11H2,1H3
InChIKeyARXWCHFTXALQFY-UHFFFAOYSA-N
XLogP3.16
TPSA50.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.38
LogP ≤ 53.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N'-{(E)-[4-(dimethylamino)phenyl]methylidene}-2-(pyridin-2-ylsulfanyl)acetohydrazide
CID 6867577
ST4014630
CID 684061
N-[4-(2-Pyridin-3-yl-thiazol-4-yl)-phenyl]-acetamide
CID 884114
N-(4-phenylbutan-2-yl)-2-pyridin-2-ylsulfanylacetamide
CID 5060029
3-(4-methylphenyl)sulfanyl-N-[(E)-pyridin-3-ylmethylideneamino]propanamide
CID 6892655
4-[(pyridin-2-ylthio)methyl]quinolin-2(1H)-one
CID 713898
N'-[(E)-(3-nitrophenyl)methylidene]-2-(pyridin-2-ylsulfanyl)acetohydrazide
CID 6865978
N-(4-methylphenyl)-3-(2-pyridinylsulfanyl)propanamide
CID 851336
N-(3-methylphenyl)-3-(2-pyridinylsulfanyl)propanamide
CID 851339
N-(4-methylphenyl)-4-[(2-pyridinylthio)methyl]benzamide
CID 851611
N-(1,5-dimethyl-3-oxo-2-phenylpyrazol-4-yl)-2-pyridin-2-ylsulfanylacetamide
CID 1128182
2-(1-oxidopyridin-1-ium-2-yl)sulfanyl-N',N'-diphenylacetohydrazide
CID 2410937

Frequently Asked Questions

What is the IUPAC name of 2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one?
The IUPAC name of 2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one (CID 16584449) is 2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one.
What is the SMILES notation for 2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one?
The canonical SMILES for 2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one is Cc1ccc(-n2[nH]c(CSc3ccccn3)cc2=O)cc1.
What is the InChIKey of 2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one?
The InChIKey is ARXWCHFTXALQFY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3OS/c1-12-5-7-14(8-6-12)19-16(20)10-13(18-19)11-21-15-4-2-3-9-17-15/h2-10,18H,11H2,1H3.
What are the key properties of 2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one?
2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one has a molecular weight of 297.38 g/mol, XLogP of 3.16, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-methylphenyl)-5-(pyridin-2-ylsulfanylmethyl)-1H-pyrazol-3-one is sourced from PubChem (CID 16584449), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).