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

C30H28N4O5S — CID 22322115

IUPACethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H28N4O5S/c1-4-39-30(35)26-19-31-29-27(21(2)32-34(29)23-13-9-6-10-14-23)28(26)33(20-22-11-7-5-8-12-22)40(36,37)25-17-15-24(38-3)16-18-25/h5-19H,4,20H2,1-3H3
InChIKeyCWCBGPOWASRZSO-UHFFFAOYSA-N
MW556.64 g/mol
LogP5.31
Rot. Bonds9

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

ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (PubChem CID 22322115) has the molecular formula C30H28N4O5S and a molecular weight of 556.64 g/mol. Its IUPAC name is ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.

Molecular Properties

Compound Nameethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
PubChem CID22322115
Molecular FormulaC30H28N4O5S
Molecular Weight556.64 g/mol
Exact Mass556.18
IUPAC Nameethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
SMILESCCOC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1
InChIInChI=1S/C30H28N4O5S/c1-4-39-30(35)26-19-31-29-27(21(2)32-34(29)23-13-9-6-10-14-23)28(26)33(20-22-11-7-5-8-12-22)40(36,37)25-17-15-24(38-3)16-18-25/h5-19H,4,20H2,1-3H3
InChIKeyCWCBGPOWASRZSO-UHFFFAOYSA-N
XLogP5.31
TPSA103.62 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.64
LogP ≤ 55.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Related Compounds

ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 22322147
4-[benzyl-(4-methoxyphenyl)sulfonylamino]-N-hydroxy-1-phenylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10186703
ethyl 4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylate
CID 22322122
N-hydroxy-1-(2-methoxyphenyl)-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10120813
N-hydroxy-4-[(4-methoxyphenyl)sulfonyl-(pyridin-4-ylmethyl)amino]-1,3-dimethylpyrazolo[3,4-b]pyridine-5-carboxamide
CID 10206168
benzyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methylbenzoate
CID 15859210
4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methyl-3-phenylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 18549761
ethyl 4-[ethyl-(4-methoxyphenyl)sulfonylamino]-8-iodoquinoline-3-carboxylate
CID 54527784
3-tert-butyl-4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-1-methylpyrazolo[3,4-b]pyridine-5-carboxylic acid
CID 18549774
4-[(4-methoxyphenyl)sulfonyl-(pyridin-3-ylmethyl)amino]-3-methyl-[1,2]thiazolo[5,4-b]pyridine-5-carboxylic acid
CID 54403109
methyl 2-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-bromobenzoate
CID 57229628
ethyl 4-(4-hydroxyanilino)-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate
CID 11406597

Frequently Asked Questions

What is the IUPAC name of ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The IUPAC name of ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate (CID 22322115) is ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate.
What is the SMILES notation for ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The canonical SMILES for ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is CCOC(=O)c1cnc2c(c(C)nn2-c2ccccc2)c1N(Cc1ccccc1)S(=O)(=O)c1ccc(OC)cc1.
What is the InChIKey of ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
The InChIKey is CWCBGPOWASRZSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H28N4O5S/c1-4-39-30(35)26-19-31-29-27(21(2)32-34(29)23-13-9-6-10-14-23)28(26)33(20-22-11-7-5-8-12-22)40(36,37)25-17-15-24(38-3)16-18-25/h5-19H,4,20H2,1-3H3.
What are the key properties of ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate?
ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate has a molecular weight of 556.64 g/mol, XLogP of 5.31, 9 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-[benzyl-(4-methoxyphenyl)sulfonylamino]-3-methyl-1-phenylpyrazolo[3,4-b]pyridine-5-carboxylate is sourced from PubChem (CID 22322115), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).