ethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

C28H25N5O5S — CID 18549747

IUPACethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(-c3ccccc3)nn2C)c1N(C)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C28H25N5O5S/c1-4-37-28(34)23-18-30-27-24(25(31-32(27)2)19-8-6-5-7-9-19)26(23)33(3)39(35,36)22-12-10-20(11-13-22)38-21-14-16-29-17-15-21/h5-18H,4H2,1-3H3
InChIKeyADYKCNFVJOFFDB-UHFFFAOYSA-N
MW543.61 g/mol
LogP4.82
Rot. Bonds8

About ethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate

ethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 18549747) has the molecular formula C28H25N5O5S and a molecular weight of 543.61 g/mol. Its IUPAC name is ethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID18549747
Molecular FormulaC28H25N5O5S
Molecular Weight543.61 g/mol
Exact Mass543.16
IUPAC Nameethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(-c3ccccc3)nn2C)c1N(C)S(=O)(=O)c1ccc(Oc2ccncc2)cc1
InChIInChI=1S/C28H25N5O5S/c1-4-37-28(34)23-18-30-27-24(25(31-32(27)2)19-8-6-5-7-9-19)26(23)33(3)39(35,36)22-12-10-20(11-13-22)38-21-14-16-29-17-15-21/h5-18H,4H2,1-3H3
InChIKeyADYKCNFVJOFFDB-UHFFFAOYSA-N
XLogP4.82
TPSA116.51 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500543.61
LogP ≤ 54.82
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Analyze ethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate with MolForge

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Related Compounds

N-hydroxy-1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10208692
4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 18549761
2,3-dimethyl-7-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]imidazo[4,5-b]pyridine-6-carboxylic acid
CID 18549718
ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322115
N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10206168
ethyl 1-ethyl-4-[(4-fluorophenyl)sulfonylmethylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322102
4-[ethyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-7-methyl-1,8-naphthyridine-3-carboxylic acid
CID 70193048
ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322147
ethyl 4-(4-cyanophenoxy)-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 2820919
ethyl 1-methyl-3-phenylpyrazole-4-carboxylate
CID 14003898
ethyl 7-amino-2-methyl-3-phenylpyrazolo[1,5-a]pyrimidine-6-carboxylate
CID 654938
ethyl 6-(4-phenoxyphenyl)-7-phenylpyrazolo[1,5-a]pyrimidine-3-carboxylate
CID 15957947

Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 18549747) is ethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(-c3ccccc3)nn2C)c1N(C)S(=O)(=O)c1ccc(Oc2ccncc2)cc1.
What is the InChIKey of ethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is ADYKCNFVJOFFDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O5S/c1-4-37-28(34)23-18-30-27-24(25(31-32(27)2)19-8-6-5-7-9-19)26(23)33(3)39(35,36)22-12-10-20(11-13-22)38-21-14-16-29-17-15-21/h5-18H,4H2,1-3H3.
What are the key properties of ethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 543.61 g/mol, XLogP of 4.82, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-4-[methyl-(4-pyridin-4-yloxyphenyl)sulfonylamino]-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 18549747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).