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

C17H18N4O2S — CID 852515

IUPACmethyl 4-amino-6-ethyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCc1nc2c(c(SC)nn2-c2ccccc2)c(N)c1C(=O)OC
InChIInChI=1S/C17H18N4O2S/c1-4-11-12(17(22)23-2)14(18)13-15(19-11)21(20-16(13)24-3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H2,18,19)
InChIKeyYNFUUHPPMDSTDR-UHFFFAOYSA-N
MW342.42 g/mol
LogP3.07
Rot. Bonds4

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

methyl 4-amino-6-ethyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 852515) has the molecular formula C17H18N4O2S and a molecular weight of 342.42 g/mol. Its IUPAC name is methyl 4-amino-6-ethyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-ethyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID852515
Molecular FormulaC17H18N4O2S
Molecular Weight342.42 g/mol
Exact Mass342.12
IUPAC Namemethyl 4-amino-6-ethyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCc1nc2c(c(SC)nn2-c2ccccc2)c(N)c1C(=O)OC
InChIInChI=1S/C17H18N4O2S/c1-4-11-12(17(22)23-2)14(18)13-15(19-11)21(20-16(13)24-3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H2,18,19)
InChIKeyYNFUUHPPMDSTDR-UHFFFAOYSA-N
XLogP3.07
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 ≤ 53.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-ethyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of methyl 4-amino-6-ethyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 852515) is methyl 4-amino-6-ethyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-6-ethyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 4-amino-6-ethyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCc1nc2c(c(SC)nn2-c2ccccc2)c(N)c1C(=O)OC.
What is the InChIKey of methyl 4-amino-6-ethyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is YNFUUHPPMDSTDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18N4O2S/c1-4-11-12(17(22)23-2)14(18)13-15(19-11)21(20-16(13)24-3)10-8-6-5-7-9-10/h5-9H,4H2,1-3H3,(H2,18,19).
What are the key properties of methyl 4-amino-6-ethyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
methyl 4-amino-6-ethyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 342.42 g/mol, XLogP of 3.07, 4 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-ethyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 852515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).