ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate

C13H14N2OS2 — CID 2738114

IUPACethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate
SMILESCCSC(=S)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C13H14N2OS2/c1-3-18-13(17)11-9(2)14-15(12(11)16)10-7-5-4-6-8-10/h4-8,14H,3H2,1-2H3
InChIKeyUPZXMPDCUZWYFZ-UHFFFAOYSA-N
MW278.40 g/mol
LogP2.90
Rot. Bonds3

About ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate

ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate (PubChem CID 2738114) has the molecular formula C13H14N2OS2 and a molecular weight of 278.40 g/mol. Its IUPAC name is ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate.

Molecular Properties

Compound Nameethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate
PubChem CID2738114
Molecular FormulaC13H14N2OS2
Molecular Weight278.40 g/mol
Exact Mass278.05
IUPAC Nameethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate
SMILESCCSC(=S)c1c(C)[nH]n(-c2ccccc2)c1=O
InChIInChI=1S/C13H14N2OS2/c1-3-18-13(17)11-9(2)14-15(12(11)16)10-7-5-4-6-8-10/h4-8,14H,3H2,1-2H3
InChIKeyUPZXMPDCUZWYFZ-UHFFFAOYSA-N
XLogP2.90
TPSA37.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.40
LogP ≤ 52.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_ester_B(4)', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Related Compounds

4-[C-ethyl-N-[2-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)propylideneamino]ethyl]carbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 139206322
5-methyl-4-[N-[2-[[(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-phenylmethylidene]amino]ethyl]-C-phenylcarbonimidoyl]-2-phenyl-1H-pyrazol-3-one
CID 3641993
tris(4-(2,2-dimethylpropanoyl)-5-methyl-2-phenyl-1H-pyrazol-3-one);gadolinium
CID 158131704
5-methyl-2-phenyl-4-[C-(trifluoromethyl)-N-[3-[[2,2,2-trifluoro-1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethylidene]amino]propyl]carbonimidoyl]-1H-pyrazol-3-one
CID 136704215
4-[(E)-3-chlorobut-2-enoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 6165996
bis(4-benzoyl-5-methyl-2-phenyl-1H-pyrazol-3-one);diphenyltin
CID 50897176
4-[N-(2-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948754
4-[N-(4-aminophenyl)-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 135948755
4-[(Z)-N-anilino-C-phenylcarbonimidoyl]-5-methyl-2-phenyl-1H-pyrazol-3-one
CID 136900785
N-(4-fluorophenyl)-2-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)-2-oxoacetamide
CID 2325093
bis(diphenylphosphorylbenzene);erbium;tris(5-methyl-4-(2-methylpropanoyl)-2-phenyl-1H-pyrazol-3-one)
CID 173272004
5-methyl-4-[1-(5-methyl-3-oxo-2-phenyl-1H-pyrazol-4-yl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 147475036

Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate?
The IUPAC name of ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate (CID 2738114) is ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate.
What is the SMILES notation for ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate?
The canonical SMILES for ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate is CCSC(=S)c1c(C)[nH]n(-c2ccccc2)c1=O.
What is the InChIKey of ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate?
The InChIKey is UPZXMPDCUZWYFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2OS2/c1-3-18-13(17)11-9(2)14-15(12(11)16)10-7-5-4-6-8-10/h4-8,14H,3H2,1-2H3.
What are the key properties of ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate?
ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate has a molecular weight of 278.40 g/mol, XLogP of 2.90, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-oxo-2-phenyl-1H-pyrazole-4-carbodithioate is sourced from PubChem (CID 2738114), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).