ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate

C9H13N3O2S — CID 58127856

IUPACethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(N)=S)c1C
InChIInChI=1S/C9H13N3O2S/c1-3-14-9(13)7-4-11-12(6(7)2)5-8(10)15/h4H,3,5H2,1-2H3,(H2,10,15)
InChIKeyKFXQDZUVXXIGMT-UHFFFAOYSA-N
MW227.29 g/mol
LogP0.65
Rot. Bonds4

About ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate

ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate (PubChem CID 58127856) has the molecular formula C9H13N3O2S and a molecular weight of 227.29 g/mol. Its IUPAC name is ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate
PubChem CID58127856
Molecular FormulaC9H13N3O2S
Molecular Weight227.29 g/mol
Exact Mass227.07
IUPAC Nameethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(CC(N)=S)c1C
InChIInChI=1S/C9H13N3O2S/c1-3-14-9(13)7-4-11-12(6(7)2)5-8(10)15/h4H,3,5H2,1-2H3,(H2,10,15)
InChIKeyKFXQDZUVXXIGMT-UHFFFAOYSA-N
XLogP0.65
TPSA70.14 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.29
LogP ≤ 50.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

ethyl 5-methyl-1-(3-methylbutyl)pyrazole-4-carboxylate
CID 63235032
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ethyl 5-(difluoromethyl)-1-(2-hydroxyethyl)pyrazole-4-carboxylate
CID 63235025
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CID 55175786
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CID 165139780
sodium;diethyl 1-ethylpyrazole-4,5-dicarboxylate;ethanolate
CID 159056664
ethyl 5-amino-1-(2-methylpropyl)pyrazole-4-carboxylate
CID 43145818
ethyl 5-amino-1-[2-[(2-methylpropan-2-yl)oxy]-2-oxoethyl]pyrazole-4-carboxylate
CID 130300143
ethyl 5-methyl-1-(4-methylsulfonylphenyl)pyrazole-4-carboxylate
CID 22267610
ethyl 1-[2-(dimethylamino)ethyl]-5-propan-2-ylpyrazole-4-carboxylate
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ethyl 1-cyclohexyl-5-methylpyrazole-4-carboxylate
CID 58861401

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate (CID 58127856) is ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate is CCOC(=O)c1cnn(CC(N)=S)c1C.
What is the InChIKey of ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate?
The InChIKey is KFXQDZUVXXIGMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13N3O2S/c1-3-14-9(13)7-4-11-12(6(7)2)5-8(10)15/h4H,3,5H2,1-2H3,(H2,10,15).
What are the key properties of ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate?
ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate has a molecular weight of 227.29 g/mol, XLogP of 0.65, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(2-amino-2-sulfanylideneethyl)-5-methylpyrazole-4-carboxylate is sourced from PubChem (CID 58127856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).