ethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate

C31H31N3O3 — CID 118423485

IUPACethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccco2)nc2nn(Cc3ccc(Cc4cc(C)c(C)c(C)c4)cc3)c(C)c12
InChIInChI=1S/C31H31N3O3/c1-6-36-31(35)26-17-27(28-8-7-13-37-28)32-30-29(26)22(5)34(33-30)18-24-11-9-23(10-12-24)16-25-14-19(2)21(4)20(3)15-25/h7-15,17H,6,16,18H2,1-5H3
InChIKeyPKFPUJPOKLAUPE-UHFFFAOYSA-N
MW493.61 g/mol
LogP6.74
Rot. Bonds7

About ethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate

ethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate (PubChem CID 118423485) has the molecular formula C31H31N3O3 and a molecular weight of 493.61 g/mol. Its IUPAC name is ethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate.

Molecular Properties

Compound Nameethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate
PubChem CID118423485
Molecular FormulaC31H31N3O3
Molecular Weight493.61 g/mol
Exact Mass493.24
IUPAC Nameethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate
SMILESCCOC(=O)c1cc(-c2ccco2)nc2nn(Cc3ccc(Cc4cc(C)c(C)c(C)c4)cc3)c(C)c12
InChIInChI=1S/C31H31N3O3/c1-6-36-31(35)26-17-27(28-8-7-13-37-28)32-30-29(26)22(5)34(33-30)18-24-11-9-23(10-12-24)16-25-14-19(2)21(4)20(3)15-25/h7-15,17H,6,16,18H2,1-5H3
InChIKeyPKFPUJPOKLAUPE-UHFFFAOYSA-N
XLogP6.74
TPSA70.15 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500493.61
LogP ≤ 56.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate?
The IUPAC name of ethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate (CID 118423485) is ethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate.
What is the SMILES notation for ethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate?
The canonical SMILES for ethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate is CCOC(=O)c1cc(-c2ccco2)nc2nn(Cc3ccc(Cc4cc(C)c(C)c(C)c4)cc3)c(C)c12.
What is the InChIKey of ethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate?
The InChIKey is PKFPUJPOKLAUPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H31N3O3/c1-6-36-31(35)26-17-27(28-8-7-13-37-28)32-30-29(26)22(5)34(33-30)18-24-11-9-23(10-12-24)16-25-14-19(2)21(4)20(3)15-25/h7-15,17H,6,16,18H2,1-5H3.
What are the key properties of ethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate?
ethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate has a molecular weight of 493.61 g/mol, XLogP of 6.74, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-(furan-2-yl)-3-methyl-2-[[4-[(3,4,5-trimethylphenyl)methyl]phenyl]methyl]pyrazolo[3,4-b]pyridine-4-carboxylate is sourced from PubChem (CID 118423485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).