ethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate

C16H15BrN4O3S — CID 155927601

IUPACethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2cc(=O)[nH]c3ccc(Br)cc23)c1N
InChIInChI=1S/C16H15BrN4O3S/c1-3-24-16(23)13-14(18)21(20-15(13)25-2)11-7-12(22)19-10-5-4-8(17)6-9(10)11/h4-7H,3,18H2,1-2H3,(H,19,22)
InChIKeyGVUSBFDOWYNGGM-UHFFFAOYSA-N
MW423.29 g/mol
LogP2.96
Rot. Bonds4

About ethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate

ethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 155927601) has the molecular formula C16H15BrN4O3S and a molecular weight of 423.29 g/mol. Its IUPAC name is ethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID155927601
Molecular FormulaC16H15BrN4O3S
Molecular Weight423.29 g/mol
Exact Mass422.00
IUPAC Nameethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2cc(=O)[nH]c3ccc(Br)cc23)c1N
InChIInChI=1S/C16H15BrN4O3S/c1-3-24-16(23)13-14(18)21(20-15(13)25-2)11-7-12(22)19-10-5-4-8(17)6-9(10)11/h4-7H,3,18H2,1-2H3,(H,19,22)
InChIKeyGVUSBFDOWYNGGM-UHFFFAOYSA-N
XLogP2.96
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500423.29
LogP ≤ 52.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze ethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate with MolForge

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Related Compounds

Ethyl 5-amino-1-(1-methyl-2-oxo(4-hydroquinolyl))-3-methylthiopyrazole-4-carbo xylate
CID 1275605
ethyl 5-amino-3-methylsulfanyl-1-(2-oxo-1H-quinolin-4-yl)pyrazole-4-carboxylate
CID 155927163
ethyl 5-amino-1-(6-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
CID 155927309
ethyl 5-amino-1-(6-methyl-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
CID 155927602
Methyl 5-amino-1-(4-bromo-2,6-dimethylphenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 53841779
Ethyl 5-amino-3-benzylsulfanyl-1-(phenylcarbamoyl)pyrazole-4-carboxylate
CID 15781052
Ethyl 5-amino-1-(3-bromophenyl)-3-ethylsulfanylpyrazole-4-carboxylate
CID 80485050
Ethyl 5-amino-1-(4-bromophenyl)-3-ethylsulfanylpyrazole-4-carboxylate
CID 80485180
Ethyl 5-amino-1-(2-bromophenyl)-3-ethylsulfanylpyrazole-4-carboxylate
CID 80485209
Ethyl 5-amino-1-(2-methylphenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 80485893
Ethyl 5-amino-1-[(3-bromophenyl)methyl]-3-methylsulfanylpyrazole-4-carboxylate
CID 80486048
Ethyl 5-amino-1-(3-bromophenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 80486169

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate (CID 155927601) is ethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(-c2cc(=O)[nH]c3ccc(Br)cc23)c1N.
What is the InChIKey of ethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is GVUSBFDOWYNGGM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15BrN4O3S/c1-3-24-16(23)13-14(18)21(20-15(13)25-2)11-7-12(22)19-10-5-4-8(17)6-9(10)11/h4-7H,3,18H2,1-2H3,(H,19,22).
What are the key properties of ethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate?
ethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 423.29 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-amino-1-(6-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 155927601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).