ethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

C17H18N4O2S — CID 852514

IUPACethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c(SC)nn2-c2ccccc2)c1N
InChIInChI=1S/C17H18N4O2S/c1-4-23-17(22)12-10(2)19-15-13(14(12)18)16(24-3)20-21(15)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,18,19)
InChIKeyPHBRBAMEJMBFFZ-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.21
Rot. Bonds4

About ethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 852514) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is ethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID852514
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Nameethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1c(C)nc2c(c(SC)nn2-c2ccccc2)c1N
InChIInChI=1S/C17H18N4O2S/c1-4-23-17(22)12-10(2)19-15-13(14(12)18)16(24-3)20-21(15)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,18,19)
InChIKeyPHBRBAMEJMBFFZ-UHFFFAOYSA-N
XLogP3.21
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.42
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

Ethyl 4-anilino-2,5-dimethylthieno[2,3-d]pyrimidine-6-carboxylate
CID 16187904
methyl 4-amino-6-methyl-3-(methylsulfanyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 852513
Prop-2-enyl 4-amino-6-methyl-1-pent-4-enylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 9994975
Prop-2-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086279
Ethyl 4-amino-1-benzyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10086715
Prop-2-enyl 4-amino-6-methyl-1-prop-2-enylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10355880
Prop-2-enyl 4-amino-6-methyl-1-(3-methylbutyl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10357563
Prop-2-enyl 4-amino-6-methyl-1-(3-methylbut-2-enyl)pyrazolo[3,4-b]pyridine-5-carboxylate
CID 10402539
But-3-enyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10403485
Benzyl 4-amino-6-methyl-1-pentylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10428093
Prop-2-enyl 4-amino-1-but-3-enyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10446704
Prop-2-enyl 4-amino-1-butyl-6-methylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 10469381

Frequently Asked Questions

What is the IUPAC name of ethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 852514) is ethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1c(C)nc2c(c(SC)nn2-c2ccccc2)c1N.
What is the InChIKey of ethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is PHBRBAMEJMBFFZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-4-23-17(22)12-10(2)19-15-13(14(12)18)16(24-3)20-21(15)11-8-6-5-7-9-11/h5-9H,4H2,1-3H3,(H2,18,19).
What are the key properties of ethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.21, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 852514), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).