2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate

C17H23N3O3S — CID 44573938

IUPAC2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(SC)nn(-c2ccc(C)cc2C)c1N
InChIInChI=1S/C17H23N3O3S/c1-5-22-8-9-23-17(21)14-15(18)20(19-16(14)24-4)13-7-6-11(2)10-12(13)3/h6-7,10H,5,8-9,18H2,1-4H3
InChIKeyULCPHGJOSBPXAG-UHFFFAOYSA-N
MW349.46 g/mol
LogP2.99
Rot. Bonds7

About 2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate

2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 44573938) has the molecular formula C17H23N3O3S and a molecular weight of 349.46 g/mol. Its IUPAC name is 2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID44573938
Molecular FormulaC17H23N3O3S
Molecular Weight349.46 g/mol
Exact Mass349.15
IUPAC Name2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(SC)nn(-c2ccc(C)cc2C)c1N
InChIInChI=1S/C17H23N3O3S/c1-5-22-8-9-23-17(21)14-15(18)20(19-16(14)24-4)13-7-6-11(2)10-12(13)3/h6-7,10H,5,8-9,18H2,1-4H3
InChIKeyULCPHGJOSBPXAG-UHFFFAOYSA-N
XLogP2.99
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.46
LogP ≤ 52.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

Ethyl 7-methylsulfanyl-4-oxo-3-[2-(trifluoromethyl)phenyl]pyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 16108186
Ethyl 7-methylsulfanyl-4-oxo-3-[4-(trifluoromethyl)phenyl]pyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 16108188
2-Ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 44573826
2-Ethoxyethyl 5-amino-3-methylsulfanyl-1-(4-nitrophenyl)pyrazole-4-carboxylate
CID 44573829
2-Ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 44573934
2-Ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
CID 44574361
Ethyl 5-(3-isothiocyanatopropylamino)-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
CID 76308320
Ethyl 3-benzylsulfanyl-5-(3-isothiocyanatopropylamino)-1-phenylpyrazole-4-carboxylate
CID 76330018
Ethyl 5-amino-3-(methylthio)-1-phenyl-1H-pyrazole-4-carboxylate
CID 5189818
methyl 5-amino-3-(methylsulfanyl)-1-phenyl-1H-pyrazole-4-carboxylate
CID 821759
Ethyl 5-amino-3-(methylthio)-1-(phenylcarbamothioyl)-1h-pyrazole-4-carboxylate
CID 3350129
ethyl 5-fluoro-2-methylsulfanyl-5-(trifluoromethyl)-4H-pyrazolo[1,5-a]quinazoline-3-carboxylate
CID 155028274

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of 2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate (CID 44573938) is 2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for 2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate is CCOCCOC(=O)c1c(SC)nn(-c2ccc(C)cc2C)c1N.
What is the InChIKey of 2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is ULCPHGJOSBPXAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H23N3O3S/c1-5-22-8-9-23-17(21)14-15(18)20(19-16(14)24-4)13-7-6-11(2)10-12(13)3/h6-7,10H,5,8-9,18H2,1-4H3.
What are the key properties of 2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate?
2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 349.46 g/mol, XLogP of 2.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 44573938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).