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

C25H27N5O4S — CID 127043511

IUPACethyl 4-[4-(benzenesulfonamido)butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1NCCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H27N5O4S/c1-2-34-25(31)22-17-27-24-21(18-28-30(24)19-11-5-3-6-12-19)23(22)26-15-9-10-16-29-35(32,33)20-13-7-4-8-14-20/h3-8,11-14,17-18,29H,2,9-10,15-16H2,1H3,(H,26,27)
InChIKeyXMQYEQPHACMNQK-UHFFFAOYSA-N
MW493.59 g/mol
LogP3.77
Rot. Bonds11

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

ethyl 4-[4-(benzenesulfonamido)butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 127043511) has the molecular formula C25H27N5O4S and a molecular weight of 493.59 g/mol. Its IUPAC name is ethyl 4-[4-(benzenesulfonamido)butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[4-(benzenesulfonamido)butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID127043511
Molecular FormulaC25H27N5O4S
Molecular Weight493.59 g/mol
Exact Mass493.18
IUPAC Nameethyl 4-[4-(benzenesulfonamido)butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1NCCCCNS(=O)(=O)c1ccccc1
InChIInChI=1S/C25H27N5O4S/c1-2-34-25(31)22-17-27-24-21(18-28-30(24)19-11-5-3-6-12-19)23(22)26-15-9-10-16-29-35(32,33)20-13-7-4-8-14-20/h3-8,11-14,17-18,29H,2,9-10,15-16H2,1H3,(H,26,27)
InChIKeyXMQYEQPHACMNQK-UHFFFAOYSA-N
XLogP3.77
TPSA115.21 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.59
LogP ≤ 53.77
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-(benzenesulfonamido)butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[4-(benzenesulfonamido)butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 127043511) is ethyl 4-[4-(benzenesulfonamido)butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[4-(benzenesulfonamido)butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[4-(benzenesulfonamido)butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(cnn2-c2ccccc2)c1NCCCCNS(=O)(=O)c1ccccc1.
What is the InChIKey of ethyl 4-[4-(benzenesulfonamido)butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is XMQYEQPHACMNQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N5O4S/c1-2-34-25(31)22-17-27-24-21(18-28-30(24)19-11-5-3-6-12-19)23(22)26-15-9-10-16-29-35(32,33)20-13-7-4-8-14-20/h3-8,11-14,17-18,29H,2,9-10,15-16H2,1H3,(H,26,27).
What are the key properties of ethyl 4-[4-(benzenesulfonamido)butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[4-(benzenesulfonamido)butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 493.59 g/mol, XLogP of 3.77, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[4-(benzenesulfonamido)butylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 127043511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).