2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one

C11H12N2OS — CID 118538602

IUPAC2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one
SMILESCN1N=C(c2ccccc2)C(C)(S)C1=O
InChIInChI=1S/C11H12N2OS/c1-11(15)9(12-13(2)10(11)14)8-6-4-3-5-7-8/h3-7,15H,1-2H3
InChIKeyPLRVIDDDDZOKJK-UHFFFAOYSA-N
MW220.30 g/mol
LogP1.55
Rot. Bonds1

About 2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one

2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one (PubChem CID 118538602) has the molecular formula C11H12N2OS and a molecular weight of 220.30 g/mol. Its IUPAC name is 2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one.

Molecular Properties

Compound Name2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one
PubChem CID118538602
Molecular FormulaC11H12N2OS
Molecular Weight220.30 g/mol
Exact Mass220.07
IUPAC Name2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one
SMILESCN1N=C(c2ccccc2)C(C)(S)C1=O
InChIInChI=1S/C11H12N2OS/c1-11(15)9(12-13(2)10(11)14)8-6-4-3-5-7-8/h3-7,15H,1-2H3
InChIKeyPLRVIDDDDZOKJK-UHFFFAOYSA-N
XLogP1.55
TPSA32.67 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500220.30
LogP ≤ 51.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-amino-2,4-dimethyl-5-phenylpyrazol-3-one
CID 13014952
4-bromo-2-methyl-4,5-diphenylpyrazol-3-one
CID 118538432
4-(hydroxyamino)-2,4-dimethyl-5-phenylpyrazol-3-one
CID 118541979
2-methyl-4,5-diphenyl-4-prop-2-enylpyrazol-3-one
CID 102577871
tert-butyl [(1,4-dimethyl-5-oxo-3-phenylpyrazol-4-yl)-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 118542242
1'-methyl-3-phenylspiro[azirine-2,3'-indole]-2'-one
CID 132527977
1,4-dimethyl-3,6-diphenyl-1,2,4,5-tetrazine
CID 621971
5-(4-tert-butylphenyl)-4-(hydroxyamino)-2,4-dimethylpyrazol-3-one
CID 118537952
2-methyl-2,3-diphenylazirine
CID 13307627
2,5-dimethyl-6-phenyl-4,5-dihydro-1,2,4-triazin-3-one
CID 15586385
1,4,4-trimethyl-3,5-diphenylpyrazol-1-ium
CID 5186346
1,3,3-trimethyl-5-phenylpyrrol-2-one
CID 132938819

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one?
The IUPAC name of 2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one (CID 118538602) is 2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one.
What is the SMILES notation for 2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one?
The canonical SMILES for 2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one is CN1N=C(c2ccccc2)C(C)(S)C1=O.
What is the InChIKey of 2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one?
The InChIKey is PLRVIDDDDZOKJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2OS/c1-11(15)9(12-13(2)10(11)14)8-6-4-3-5-7-8/h3-7,15H,1-2H3.
What are the key properties of 2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one?
2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one has a molecular weight of 220.30 g/mol, XLogP of 1.55, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-5-phenyl-4-sulfanylpyrazol-3-one is sourced from PubChem (CID 118538602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).