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

C15H18ClN3O3S — CID 44573826

IUPAC2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(SC)nn(-c2ccc(Cl)cc2)c1N
InChIInChI=1S/C15H18ClN3O3S/c1-3-21-8-9-22-15(20)12-13(17)19(18-14(12)23-2)11-6-4-10(16)5-7-11/h4-7H,3,8-9,17H2,1-2H3
InChIKeyINKHQUQMQAVKMQ-UHFFFAOYSA-N
MW355.85 g/mol
LogP3.02
Rot. Bonds7

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

2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 44573826) has the molecular formula C15H18ClN3O3S and a molecular weight of 355.85 g/mol. Its IUPAC name is 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID44573826
Molecular FormulaC15H18ClN3O3S
Molecular Weight355.85 g/mol
Exact Mass355.08
IUPAC Name2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(SC)nn(-c2ccc(Cl)cc2)c1N
InChIInChI=1S/C15H18ClN3O3S/c1-3-21-8-9-22-15(20)12-13(17)19(18-14(12)23-2)11-6-4-10(16)5-7-11/h4-7H,3,8-9,17H2,1-2H3
InChIKeyINKHQUQMQAVKMQ-UHFFFAOYSA-N
XLogP3.02
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.85
LogP ≤ 53.02
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 5-amino-1-[2,6-dichloro-4-(trifluoromethyl)phenyl]-3-methylsulfanylpyrazole-4-carboxylate
CID 44394646
3-amino-1-(4-chlorophenyl)-6-(dimethylamino)pyrazolo[3,4-d][1,3]oxazin-4(1H)-one
CID 1477068
2-Ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-ethylpyrazole-4-carboxylate
CID 44573827
2-Ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-propan-2-ylpyrazole-4-carboxylate
CID 44573828
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-1-(2,4-dichlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 44573936
2-Ethoxyethyl 5-amino-1-(2,4-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 44573938
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 5-amino-1-(4-chlorophenyl)-1H-pyrazole-4-carboxylate
CID 4101804
Ethyl 5-amino-3-(methylthio)-1-phenyl-1H-pyrazole-4-carboxylate
CID 5189818

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate (CID 44573826) is 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate is CCOCCOC(=O)c1c(SC)nn(-c2ccc(Cl)cc2)c1N.
What is the InChIKey of 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is INKHQUQMQAVKMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18ClN3O3S/c1-3-21-8-9-22-15(20)12-13(17)19(18-14(12)23-2)11-6-4-10(16)5-7-11/h4-7H,3,8-9,17H2,1-2H3.
What are the key properties of 2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate?
2-ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 355.85 g/mol, XLogP of 3.02, 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-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 44573826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).