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Methyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate

C29H26N4O6S — CID 11341956

Data last refreshed: (MolForge compound catalog, from PubChem)

IUPACmethyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2ccccc2)nc1NS(=O)(=O)c1ccc(OCc2nc(-c3ccccc3)oc2C)cc1
InChIInChI=1S/C29H26N4O6S/c1-20-26(30-28(39-20)22-11-7-4-8-12-22)19-38-23-13-15-24(16-14-23)40(35,36)32-27-25(29(34)37-2)18-33(31-27)17-21-9-5-3-6-10-21/h3-16,18H,17,19H2,1-2H3,(H,31,32)
InChIKeyOCXDGNUWBGGSOW-UHFFFAOYSA-N
MW558.62 g/mol
LogP5.06
Rot. Bonds10

About Methyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate

Methyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate (PubChem CID 11341956) has the molecular formula C29H26N4O6S and a molecular weight of 558.62 g/mol. Its IUPAC name is methyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate.

Molecular Properties

Compound NameMethyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate
PubChem CID11341956
Molecular FormulaC29H26N4O6S
Molecular Weight558.62 g/mol
Exact Mass558.16
IUPAC Namemethyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate
SMILESCOC(=O)c1cn(Cc2ccccc2)nc1NS(=O)(=O)c1ccc(OCc2nc(-c3ccccc3)oc2C)cc1
InChIInChI=1S/C29H26N4O6S/c1-20-26(30-28(39-20)22-11-7-4-8-12-22)19-38-23-13-15-24(16-14-23)40(35,36)32-27-25(29(34)37-2)18-33(31-27)17-21-9-5-3-6-10-21/h3-16,18H,17,19H2,1-2H3,(H,31,32)
InChIKeyOCXDGNUWBGGSOW-UHFFFAOYSA-N
XLogP5.06
TPSA125.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.62
LogP ≤ 55.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of Methyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate?
The IUPAC name of Methyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate (CID 11341956) is methyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate.
What is the SMILES notation for Methyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate?
The canonical SMILES for Methyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate is COC(=O)c1cn(Cc2ccccc2)nc1NS(=O)(=O)c1ccc(OCc2nc(-c3ccccc3)oc2C)cc1.
What is the InChIKey of Methyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate?
The InChIKey is OCXDGNUWBGGSOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H26N4O6S/c1-20-26(30-28(39-20)22-11-7-4-8-12-22)19-38-23-13-15-24(16-14-23)40(35,36)32-27-25(29(34)37-2)18-33(31-27)17-21-9-5-3-6-10-21/h3-16,18H,17,19H2,1-2H3,(H,31,32).
What are the key properties of Methyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate?
Methyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate has a molecular weight of 558.62 g/mol, XLogP of 5.06, 10 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for Methyl 1-benzyl-3-[[4-[(5-methyl-2-phenyl-1,3-oxazol-4-yl)methoxy]phenyl]sulfonylamino]pyrazole-4-carboxylate is sourced from PubChem (CID 11341956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

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