ethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate

C17H18N4O3S — CID 1275605

IUPACethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2cc(=O)n(C)c3ccccc23)c1N
InChIInChI=1S/C17H18N4O3S/c1-4-24-17(23)14-15(18)21(19-16(14)25-3)12-9-13(22)20(2)11-8-6-5-7-10(11)12/h5-9H,4,18H2,1-3H3
InChIKeyLEOHXUKWPOZBMW-UHFFFAOYSA-N
MW358.42 g/mol
LogP2.20
Rot. Bonds4

About ethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate

ethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 1275605) has the molecular formula C17H18N4O3S and a molecular weight of 358.42 g/mol. Its IUPAC name is ethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID1275605
Molecular FormulaC17H18N4O3S
Molecular Weight358.42 g/mol
Exact Mass358.11
IUPAC Nameethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2cc(=O)n(C)c3ccccc23)c1N
InChIInChI=1S/C17H18N4O3S/c1-4-24-17(23)14-15(18)21(19-16(14)25-3)12-9-13(22)20(2)11-8-6-5-7-10(11)12/h5-9H,4,18H2,1-3H3
InChIKeyLEOHXUKWPOZBMW-UHFFFAOYSA-N
XLogP2.20
TPSA92.14 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.42
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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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
Ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate
CID 14743111

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate (CID 1275605) is ethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(-c2cc(=O)n(C)c3ccccc23)c1N.
What is the InChIKey of ethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is LEOHXUKWPOZBMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O3S/c1-4-24-17(23)14-15(18)21(19-16(14)25-3)12-9-13(22)20(2)11-8-6-5-7-10(11)12/h5-9H,4,18H2,1-3H3.
What are the key properties of ethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate?
ethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 358.42 g/mol, XLogP of 2.20, 4 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(1-methyl-2-oxoquinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 1275605), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).