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

C16H21N3O3S — CID 44573934

IUPAC2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(SC)nn(-c2ccc(C)cc2)c1N
InChIInChI=1S/C16H21N3O3S/c1-4-21-9-10-22-16(20)13-14(17)19(18-15(13)23-3)12-7-5-11(2)6-8-12/h5-8H,4,9-10,17H2,1-3H3
InChIKeySPQXLJAOPWOVAV-UHFFFAOYSA-N
MW335.43 g/mol
LogP2.68
Rot. Bonds7

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

2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 44573934) has the molecular formula C16H21N3O3S and a molecular weight of 335.43 g/mol. Its IUPAC name is 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Name2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID44573934
Molecular FormulaC16H21N3O3S
Molecular Weight335.43 g/mol
Exact Mass335.13
IUPAC Name2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOCCOC(=O)c1c(SC)nn(-c2ccc(C)cc2)c1N
InChIInChI=1S/C16H21N3O3S/c1-4-21-9-10-22-16(20)13-14(17)19(18-15(13)23-3)12-7-5-11(2)6-8-12/h5-8H,4,9-10,17H2,1-3H3
InChIKeySPQXLJAOPWOVAV-UHFFFAOYSA-N
XLogP2.68
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.43
LogP ≤ 52.68
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

Ethyl 5-amino-1-(4-methylphenyl)-1H-pyrazole-4-carboxylate
CID 703785
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
Ethyl 7-methylsulfanyl-4-oxo-3-[3-(trifluoromethyl)phenyl]pyrazolo[5,1-d][1,2,3,5]tetrazine-8-carboxylate
CID 16108196
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-propan-2-ylpyrazole-4-carboxylate
CID 44573935
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 3-benzylsulfanyl-5-(3-isothiocyanatopropylamino)-1-phenylpyrazole-4-carboxylate
CID 76330018

Frequently Asked Questions

What is the IUPAC name of 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate (CID 44573934) is 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate is CCOCCOC(=O)c1c(SC)nn(-c2ccc(C)cc2)c1N.
What is the InChIKey of 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is SPQXLJAOPWOVAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N3O3S/c1-4-21-9-10-22-16(20)13-14(17)19(18-15(13)23-3)12-7-5-11(2)6-8-12/h5-8H,4,9-10,17H2,1-3H3.
What are the key properties of 2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate?
2-ethoxyethyl 5-amino-1-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 335.43 g/mol, XLogP of 2.68, 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-(4-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 44573934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).