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

C16H15ClN4O3S — CID 155927309

IUPACethyl 5-amino-1-(6-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2cc(=O)[nH]c3ccc(Cl)cc23)c1N
InChIInChI=1S/C16H15ClN4O3S/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)
InChIKeyULFIXMZMTLSMJM-UHFFFAOYSA-N
MW378.84 g/mol
LogP2.85
Rot. Bonds4

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

ethyl 5-amino-1-(6-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate (PubChem CID 155927309) has the molecular formula C16H15ClN4O3S and a molecular weight of 378.84 g/mol. Its IUPAC name is ethyl 5-amino-1-(6-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-amino-1-(6-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
PubChem CID155927309
Molecular FormulaC16H15ClN4O3S
Molecular Weight378.84 g/mol
Exact Mass378.06
IUPAC Nameethyl 5-amino-1-(6-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(SC)nn(-c2cc(=O)[nH]c3ccc(Cl)cc23)c1N
InChIInChI=1S/C16H15ClN4O3S/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)
InChIKeyULFIXMZMTLSMJM-UHFFFAOYSA-N
XLogP2.85
TPSA103.00 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.84
LogP ≤ 52.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Related Compounds

Pyrazolo[3,4-d]pyrimidin-4-one deriv. 4l
CID 135402899
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2-Ethoxyethyl 5-amino-1-(4-chlorophenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 44573826
Ethyl 5-amino-1-(7-chloro-3-methyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate
CID 14743111
Ethyl 5-amino-1-(7-chloro-3-ethyl-4-oxoquinazolin-2-yl)-3-methylsulfanylpyrazole-4-carboxylate
CID 14743116
Ethyl 5-amino-1-(4-chloro-3-fluorophenyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 80486115
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-bromo-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
CID 155927601
ethyl 5-amino-1-(6-methyl-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate
CID 155927602
5-Amino-3-benzylsulfanyl-1-(4-chloro-phenyl)-1H-pyrazole-4-carboxylic acid methyl ester
CID 564029
Ethyl 5-amino-3-benzylsulfanyl-1-[(3,4-dichlorophenyl)carbamoyl]pyrazole-4-carboxylate
CID 11102665

Frequently Asked Questions

What is the IUPAC name of ethyl 5-amino-1-(6-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-amino-1-(6-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate (CID 155927309) is ethyl 5-amino-1-(6-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-amino-1-(6-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-amino-1-(6-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate is CCOC(=O)c1c(SC)nn(-c2cc(=O)[nH]c3ccc(Cl)cc23)c1N.
What is the InChIKey of ethyl 5-amino-1-(6-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate?
The InChIKey is ULFIXMZMTLSMJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN4O3S/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-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate?
ethyl 5-amino-1-(6-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate has a molecular weight of 378.84 g/mol, XLogP of 2.85, 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-chloro-2-oxo-1H-quinolin-4-yl)-3-methylsulfanylpyrazole-4-carboxylate is sourced from PubChem (CID 155927309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).