5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide

C14H17N5O2S — CID 4223563

IUPAC5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide
SMILESCCOc1c(/N=N/c2ccccc2OC)c(C)nn1C(N)=S
InChIInChI=1S/C14H17N5O2S/c1-4-21-13-12(9(2)18-19(13)14(15)22)17-16-10-7-5-6-8-11(10)20-3/h5-8H,4H2,1-3H3,(H2,15,22)/b17-16+
InChIKeyWTQVDPLSIJLXIR-WUKNDPDISA-N
MW319.39 g/mol
LogP3.11
Rot. Bonds5

About 5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide

5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide (PubChem CID 4223563) has the molecular formula C14H17N5O2S and a molecular weight of 319.39 g/mol. Its IUPAC name is 5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide.

Molecular Properties

Compound Name5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide
PubChem CID4223563
Molecular FormulaC14H17N5O2S
Molecular Weight319.39 g/mol
Exact Mass319.11
IUPAC Name5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide
SMILESCCOc1c(/N=N/c2ccccc2OC)c(C)nn1C(N)=S
InChIInChI=1S/C14H17N5O2S/c1-4-21-13-12(9(2)18-19(13)14(15)22)17-16-10-7-5-6-8-11(10)20-3/h5-8H,4H2,1-3H3,(H2,15,22)/b17-16+
InChIKeyWTQVDPLSIJLXIR-WUKNDPDISA-N
XLogP3.11
TPSA87.02 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.39
LogP ≤ 53.11
H-Bond Donors ≤ 51
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 5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide?
The IUPAC name of 5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide (CID 4223563) is 5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide.
What is the SMILES notation for 5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide?
The canonical SMILES for 5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide is CCOc1c(/N=N/c2ccccc2OC)c(C)nn1C(N)=S.
What is the InChIKey of 5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide?
The InChIKey is WTQVDPLSIJLXIR-WUKNDPDISA-N. The full InChI is InChI=1S/C14H17N5O2S/c1-4-21-13-12(9(2)18-19(13)14(15)22)17-16-10-7-5-6-8-11(10)20-3/h5-8H,4H2,1-3H3,(H2,15,22)/b17-16+.
What are the key properties of 5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide?
5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide has a molecular weight of 319.39 g/mol, XLogP of 3.11, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethoxy-4-[(2-methoxyphenyl)diazenyl]-3-methylpyrazole-1-carbothioamide is sourced from PubChem (CID 4223563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).