ethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate

C25H25N5O6S — CID 166451331

IUPACethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nn(C)c1-c1ccccc1
InChIInChI=1S/C25H25N5O6S/c1-5-35-25(32)20-21(27-30(4)22(20)17-9-7-6-8-10-17)23(31)26-18-11-13-19(14-12-18)37(33,34)29-24-15(2)16(3)28-36-24/h6-14,29H,5H2,1-4H3,(H,26,31)
InChIKeyBVUGQACXFQCQKQ-UHFFFAOYSA-N
MW523.57 g/mol
LogP3.92
Rot. Bonds8

About ethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate

ethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate (PubChem CID 166451331) has the molecular formula C25H25N5O6S and a molecular weight of 523.57 g/mol. Its IUPAC name is ethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate
PubChem CID166451331
Molecular FormulaC25H25N5O6S
Molecular Weight523.57 g/mol
Exact Mass523.15
IUPAC Nameethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nn(C)c1-c1ccccc1
InChIInChI=1S/C25H25N5O6S/c1-5-35-25(32)20-21(27-30(4)22(20)17-9-7-6-8-10-17)23(31)26-18-11-13-19(14-12-18)37(33,34)29-24-15(2)16(3)28-36-24/h6-14,29H,5H2,1-4H3,(H,26,31)
InChIKeyBVUGQACXFQCQKQ-UHFFFAOYSA-N
XLogP3.92
TPSA145.42 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500523.57
LogP ≤ 53.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate (CID 166451331) is ethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate is CCOC(=O)c1c(C(=O)Nc2ccc(S(=O)(=O)Nc3onc(C)c3C)cc2)nn(C)c1-c1ccccc1.
What is the InChIKey of ethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate?
The InChIKey is BVUGQACXFQCQKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25N5O6S/c1-5-35-25(32)20-21(27-30(4)22(20)17-9-7-6-8-10-17)23(31)26-18-11-13-19(14-12-18)37(33,34)29-24-15(2)16(3)28-36-24/h6-14,29H,5H2,1-4H3,(H,26,31).
What are the key properties of ethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate?
ethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate has a molecular weight of 523.57 g/mol, XLogP of 3.92, 8 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[4-[(3,4-dimethyl-1,2-oxazol-5-yl)sulfamoyl]phenyl]carbamoyl]-1-methyl-5-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 166451331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).