ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate

C16H16N4O3S — CID 155927163

IUPACethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2cc(=O)[nH]c3ccccc23)c1N
InChIInChI=1S/C16H16N4O3S/c1-3-23-16(22)13-14(17)20(19-15(13)24-2)11-8-12(21)18-10-7-5-4-6-9(10)11/h4-8H,3,17H2,1-2H3,(H,18,21)
InChIKeyWTROPGPRUKNPCQ-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.19
Rot. Bonds4

About ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate

ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate (PubChem CID 155927163) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate
PubChem CID155927163
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Nameethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2cc(=O)[nH]c3ccccc23)c1N
InChIInChI=1S/C16H16N4O3S/c1-3-23-16(22)13-14(17)20(19-15(13)24-2)11-8-12(21)18-10-7-5-4-6-9(10)11/h4-8H,3,17H2,1-2H3,(H,18,21)
InChIKeyWTROPGPRUKNPCQ-UHFFFAOYSA-N
XLogP2.19
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.40
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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
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-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 44573934
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
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
5-Amino-3-methylsulfanyl-1-phenyl-1h-pyrazole-4-carboxylic acid p-tolylamide
CID 10688408

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate (CID 155927163) is ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(-c2cc(=O)[nH]c3ccccc23)c1N.
What is the InChIKey of ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate?
The InChIKey is WTROPGPRUKNPCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-3-23-16(22)13-14(17)20(19-15(13)24-2)11-8-12(21)18-10-7-5-4-6-9(10)11/h4-8H,3,17H2,1-2H3,(H,18,21).
What are the key properties of ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate?
ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate has a molecular weight of 344.40 g/mol, XLogP of 2.19, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate is sourced from PubChem (CID 155927163), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).