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

C16H16N4O2S — CID 852513

IUPACmethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C)nc2c(c(SC)nn2-c2ccccc2)c1N
InChIInChI=1S/C16H16N4O2S/c1-9-11(16(21)22-2)13(17)12-14(18-9)20(19-15(12)23-3)10-7-5-4-6-8-10/h4-8H,1-3H3,(H2,17,18)
InChIKeyCGPCAMDCYWCCBI-UHFFFAOYSA-N
MW328.40 g/mol
LogP2.82
Rot. Bonds3

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

methyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 852513) has the molecular formula C16H16N4O2S and a molecular weight of 328.40 g/mol. Its IUPAC name is methyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID852513
Molecular FormulaC16H16N4O2S
Molecular Weight328.40 g/mol
Exact Mass328.10
IUPAC Namemethyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCOC(=O)c1c(C)nc2c(c(SC)nn2-c2ccccc2)c1N
InChIInChI=1S/C16H16N4O2S/c1-9-11(16(21)22-2)13(17)12-14(18-9)20(19-15(12)23-3)10-7-5-4-6-8-10/h4-8H,1-3H3,(H2,17,18)
InChIKeyCGPCAMDCYWCCBI-UHFFFAOYSA-N
XLogP2.82
TPSA83.03 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.40
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

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-(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
methyl 3,6-dimethyl-1-phenyl-1H-pyrazolo[3,4-b]pyridine-4-carboxylate
CID 17025734
ethyl 4-amino-6-methyl-3-(methylsulfanyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 852514
methyl 4-amino-6-ethyl-3-(methylsulfanyl)-1-phenyl-1H-pyrazolo[3,4-b]pyridine-5-carboxylate
CID 852515
Ethyl 4-anilino-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11185982
Ethyl 4-methyl-6-phenyl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
CID 134133894
Ethyl 6-(2-methylphenyl)-4-thiophen-2-yl-11-(trifluoromethyl)-3,7,8,10-tetrazatricyclo[7.4.0.02,7]trideca-1,3,5,8,10,12-hexaene-12-carboxylate
CID 134138324

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of methyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 852513) is methyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for methyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for methyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is COC(=O)c1c(C)nc2c(c(SC)nn2-c2ccccc2)c1N.
What is the InChIKey of methyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is CGPCAMDCYWCCBI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16N4O2S/c1-9-11(16(21)22-2)13(17)12-14(18-9)20(19-15(12)23-3)10-7-5-4-6-8-10/h4-8H,1-3H3,(H2,17,18).
What are the key properties of methyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
methyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 328.40 g/mol, XLogP of 2.82, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-6-methyl-3-methylsulfanyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 852513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).