ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate

C16H16N4O3S — CID 135440088

IUPACethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(N)c2c(SC)nn(-c3ccccc3)c2[nH]c1=O
InChIInChI=1S/C16H16N4O3S/c1-3-23-16(22)11-12(17)10-13(18-14(11)21)20(19-15(10)24-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H3,17,18,21)
InChIKeyGKSXQROPAVRFMC-UHFFFAOYSA-N
MW344.40 g/mol
LogP2.19
Rot. Bonds4

About ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate

ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate (PubChem CID 135440088) has the molecular formula C16H16N4O3S and a molecular weight of 344.40 g/mol. Its IUPAC name is ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
PubChem CID135440088
Molecular FormulaC16H16N4O3S
Molecular Weight344.40 g/mol
Exact Mass344.09
IUPAC Nameethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(N)c2c(SC)nn(-c3ccccc3)c2[nH]c1=O
InChIInChI=1S/C16H16N4O3S/c1-3-23-16(22)11-12(17)10-13(18-14(11)21)20(19-15(10)24-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H3,17,18,21)
InChIKeyGKSXQROPAVRFMC-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 4-amino-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate
CID 135957256
ethyl 5-amino-1-(5-amino-3-methylsulfanyl-1-phenylpyrazole-4-carbonyl)-3-methylsulfanylpyrazole-4-carboxylate
CID 16750657
ethyl 4-methyl-2-methylsulfanyl-6-oxo-1-phenylpyrimidine-5-carboxylate
CID 11483531
ethyl 5-amino-7-(4-chlorophenyl)-1-ethylsulfanyl-4-oxo-3-phenylphthalazine-6-carboxylate
CID 171978297
ethyl 4-amino-5-cyano-1-phenylpyrazole-3-carboxylate
CID 893054
ethyl 3-methyl-5-(2-oxo-1H-pyridin-3-yl)-1-phenylpyrazole-4-carboxylate
CID 135678284
ethyl 5-amino-1-phenylpyrazole-3-carboxylate
CID 23630921
ethyl 5-amino-7-methylsulfanyl-3-phenyl-[1,2,4]triazolo[4,3-c]pyrimidine-8-carboxylate
CID 10019461
ethyl 7-amino-5-oxo-2-phenyl-4H-[1,3]oxazolo[5,4-b]pyridine-6-carboxylate
CID 122370906
ethyl 5-methyl-1-phenylpyrazole-3-carboxylate
CID 10900438
ethyl 5-amino-3-methylsulfanyl-1-(phenylcarbamothioyl)pyrazole-4-carboxylate
CID 3350129
ethyl 4-oxo-3-phenylphthalazine-1-carboxylate
CID 12695680

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate (CID 135440088) is ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate is CCOC(=O)c1c(N)c2c(SC)nn(-c3ccccc3)c2[nH]c1=O.
What is the InChIKey of ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate?
The InChIKey is GKSXQROPAVRFMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O3S/c1-3-23-16(22)11-12(17)10-13(18-14(11)21)20(19-15(10)24-2)9-7-5-4-6-8-9/h4-8H,3H2,1-2H3,(H3,17,18,21).
What are the key properties of ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate?
ethyl 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-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 4-amino-3-methylsulfanyl-6-oxo-1-phenyl-7H-pyrazolo[5,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 135440088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).