ethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate

C14H15N5O3S — CID 135463267

IUPACethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIInChI=1S/C14H15N5O3S/c1-3-22-13(21)9-4-6-10(7-5-9)16-17-11-8(2)18-19(12(11)20)14(15)23/h4-7,18H,3H2,1-2H3,(H2,15,23)/b17-16+
InChIKeyCDSISBYSIDJNNF-WUKNDPDISA-N
MW333.37 g/mol
LogP2.17
Rot. Bonds4

About ethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate

ethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate (PubChem CID 135463267) has the molecular formula C14H15N5O3S and a molecular weight of 333.37 g/mol. Its IUPAC name is ethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate.

Molecular Properties

Compound Nameethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate
PubChem CID135463267
Molecular FormulaC14H15N5O3S
Molecular Weight333.37 g/mol
Exact Mass333.09
IUPAC Nameethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate
SMILESCCOC(=O)c1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1
InChIInChI=1S/C14H15N5O3S/c1-3-22-13(21)9-4-6-10(7-5-9)16-17-11-8(2)18-19(12(11)20)14(15)23/h4-7,18H,3H2,1-2H3,(H2,15,23)/b17-16+
InChIKeyCDSISBYSIDJNNF-WUKNDPDISA-N
XLogP2.17
TPSA114.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.37
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate?
The IUPAC name of ethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate (CID 135463267) is ethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate.
What is the SMILES notation for ethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate?
The canonical SMILES for ethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate is CCOC(=O)c1ccc(/N=N/c2c(C)[nH]n(C(N)=S)c2=O)cc1.
What is the InChIKey of ethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate?
The InChIKey is CDSISBYSIDJNNF-WUKNDPDISA-N. The full InChI is InChI=1S/C14H15N5O3S/c1-3-22-13(21)9-4-6-10(7-5-9)16-17-11-8(2)18-19(12(11)20)14(15)23/h4-7,18H,3H2,1-2H3,(H2,15,23)/b17-16+.
What are the key properties of ethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate?
ethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate has a molecular weight of 333.37 g/mol, XLogP of 2.17, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[(2-carbamothioyl-5-methyl-3-oxo-1H-pyrazol-4-yl)diazenyl]benzoate is sourced from PubChem (CID 135463267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).