ethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

C26H29N5O4S — CID 127043512

IUPACethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1NCCCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H29N5O4S/c1-3-35-26(32)23-17-28-25-22(18-29-31(25)20-9-5-4-6-10-20)24(23)27-15-7-8-16-30-36(33,34)21-13-11-19(2)12-14-21/h4-6,9-14,17-18,30H,3,7-8,15-16H2,1-2H3,(H,27,28)
InChIKeyBUWACSOKYARKQF-UHFFFAOYSA-N
MW507.62 g/mol
LogP4.08
Rot. Bonds11

About ethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 127043512) has the molecular formula C26H29N5O4S and a molecular weight of 507.62 g/mol. Its IUPAC name is ethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID127043512
Molecular FormulaC26H29N5O4S
Molecular Weight507.62 g/mol
Exact Mass507.19
IUPAC Nameethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1NCCCCNS(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C26H29N5O4S/c1-3-35-26(32)23-17-28-25-22(18-29-31(25)20-9-5-4-6-10-20)24(23)27-15-7-8-16-30-36(33,34)21-13-11-19(2)12-14-21/h4-6,9-14,17-18,30H,3,7-8,15-16H2,1-2H3,(H,27,28)
InChIKeyBUWACSOKYARKQF-UHFFFAOYSA-N
XLogP4.08
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500507.62
LogP ≤ 54.08
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 127043512) is ethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1NCCCCNS(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of ethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is BUWACSOKYARKQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29N5O4S/c1-3-35-26(32)23-17-28-25-22(18-29-31(25)20-9-5-4-6-10-20)24(23)27-15-7-8-16-30-36(33,34)21-13-11-19(2)12-14-21/h4-6,9-14,17-18,30H,3,7-8,15-16H2,1-2H3,(H,27,28).
What are the key properties of ethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 507.62 g/mol, XLogP of 4.08, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-[(4-methylphenyl)sulfonylamino]butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 127043512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).