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

C15H17Cl2N3O3S — CID 44573936

IUPAC2-ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(SC)nn(-c2ccc(Cl)cc2Cl)c1N
InChIInChI=1S/C15H17Cl2N3O3S/c1-3-22-6-7-23-15(21)12-13(18)20(19-14(12)24-2)11-5-4-9(16)8-10(11)17/h4-5,8H,3,6-7,18H2,1-2H3
InChIKeyWFPUJPRSJIUKSQ-UHFFFAOYSA-N
MW390.29 g/mol
LogP3.68
Rot. Bonds7

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

2-ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 44573936) has the molecular formula C15H17Cl2N3O3S and a molecular weight of 390.29 g/mol. Its IUPAC name is 2-ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID44573936
Molecular FormulaC15H17Cl2N3O3S
Molecular Weight390.29 g/mol
Exact Mass389.04
IUPAC Name2-ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(SC)nn(-c2ccc(Cl)cc2Cl)c1N
InChIInChI=1S/C15H17Cl2N3O3S/c1-3-22-6-7-23-15(21)12-13(18)20(19-14(12)24-2)11-5-4-9(16)8-10(11)17/h4-5,8H,3,6-7,18H2,1-2H3
InChIKeyWFPUJPRSJIUKSQ-UHFFFAOYSA-N
XLogP3.68
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.29
LogP ≤ 53.68
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

Methyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate
CID 18668832
Ethyl 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate
CID 44394646
1H-Pyrazole-4-carboxylic acid, 5-amino-1-(2,4-dichlorophenyl)-, ethyl ester
CID 157892
2-Ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 44573826
2-Ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 44573934
2-Ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate
CID 44573937
2-Ethoxyethyl 5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carboxylate
CID 44574361
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
5-Amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxamide
CID 11231390
5-Amino-1-(4-chloro-3-fluorophenyl)-3-methylsulfanylpyrazole-4-carboxylic acid
CID 80485065
Ethyl 5-amino-3-ethylsulfanyl-1-(3-fluorophenyl)pyrazole-4-carboxylate
CID 80485382

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of 2-ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate (CID 44573936) is 2-ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for 2-ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate is CCOCCOC(=O)c1c(SC)nn(-c2ccc(Cl)cc2Cl)c1N.
What is the InChIKey of 2-ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is WFPUJPRSJIUKSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17Cl2N3O3S/c1-3-22-6-7-23-15(21)12-13(18)20(19-14(12)24-2)11-5-4-9(16)8-10(11)17/h4-5,8H,3,6-7,18H2,1-2H3.
What are the key properties of 2-ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate?
2-ethoxyethyl 5-amino-1-(2,4-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 390.29 g/mol, XLogP of 3.68, 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-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 44573936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).