prop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate

C16H20N6O5S — CID 54332926

IUPACprop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
SMILESCC=COC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2)c(C)nn1C
InChIInChI=1S/C16H20N6O5S/c1-6-7-27-14(23)12-13(11(4)20-22(12)5)28(25,26)21-16(24)19-15-17-9(2)8-10(3)18-15/h6-8H,1-5H3,(H2,17,18,19,21,24)
InChIKeySZPIUVZVSIKQDF-UHFFFAOYSA-N
MW408.44 g/mol
LogP1.34
Rot. Bonds5

About prop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate

prop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate (PubChem CID 54332926) has the molecular formula C16H20N6O5S and a molecular weight of 408.44 g/mol. Its IUPAC name is prop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameprop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
PubChem CID54332926
Molecular FormulaC16H20N6O5S
Molecular Weight408.44 g/mol
Exact Mass408.12
IUPAC Nameprop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate
SMILESCC=COC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2)c(C)nn1C
InChIInChI=1S/C16H20N6O5S/c1-6-7-27-14(23)12-13(11(4)20-22(12)5)28(25,26)21-16(24)19-15-17-9(2)8-10(3)18-15/h6-8H,1-5H3,(H2,17,18,19,21,24)
InChIKeySZPIUVZVSIKQDF-UHFFFAOYSA-N
XLogP1.34
TPSA145.17 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.44
LogP ≤ 51.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of prop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
The IUPAC name of prop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate (CID 54332926) is prop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate.
What is the SMILES notation for prop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
The canonical SMILES for prop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate is CC=COC(=O)c1c(S(=O)(=O)NC(=O)Nc2nc(C)cc(C)n2)c(C)nn1C.
What is the InChIKey of prop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
The InChIKey is SZPIUVZVSIKQDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20N6O5S/c1-6-7-27-14(23)12-13(11(4)20-22(12)5)28(25,26)21-16(24)19-15-17-9(2)8-10(3)18-15/h6-8H,1-5H3,(H2,17,18,19,21,24).
What are the key properties of prop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate?
prop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate has a molecular weight of 408.44 g/mol, XLogP of 1.34, 5 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for prop-1-enyl 4-[(4,6-dimethylpyrimidin-2-yl)carbamoylsulfamoyl]-1,3-dimethylpyrazole-5-carboxylate is sourced from PubChem (CID 54332926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).