ethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate

C20H28N4O5S — CID 137499537

IUPACethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)nn1C
InChIInChI=1S/C20H28N4O5S/c1-7-29-19(25)16-11-17(22-24(16)6)30(27,28)23-20(26)21-18-14(12(2)3)9-8-10-15(18)13(4)5/h8-13H,7H2,1-6H3,(H2,21,23,26)
InChIKeyZCDZUPNYLCURAD-UHFFFAOYSA-N
MW436.53 g/mol
LogP3.35
Rot. Bonds7

About ethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate (PubChem CID 137499537) has the molecular formula C20H28N4O5S and a molecular weight of 436.53 g/mol. Its IUPAC name is ethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate
PubChem CID137499537
Molecular FormulaC20H28N4O5S
Molecular Weight436.53 g/mol
Exact Mass436.18
IUPAC Nameethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)nn1C
InChIInChI=1S/C20H28N4O5S/c1-7-29-19(25)16-11-17(22-24(16)6)30(27,28)23-20(26)21-18-14(12(2)3)9-8-10-15(18)13(4)5/h8-13H,7H2,1-6H3,(H2,21,23,26)
InChIKeyZCDZUPNYLCURAD-UHFFFAOYSA-N
XLogP3.35
TPSA119.39 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.53
LogP ≤ 53.35
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate (CID 137499537) is ethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(S(=O)(=O)NC(=O)Nc2c(C(C)C)cccc2C(C)C)nn1C.
What is the InChIKey of ethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is ZCDZUPNYLCURAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N4O5S/c1-7-29-19(25)16-11-17(22-24(16)6)30(27,28)23-20(26)21-18-14(12(2)3)9-8-10-15(18)13(4)5/h8-13H,7H2,1-6H3,(H2,21,23,26).
What are the key properties of ethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 436.53 g/mol, XLogP of 3.35, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[[2,6-di(propan-2-yl)phenyl]carbamoylsulfamoyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 137499537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).