ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate

C19H20N6O7S — CID 13453980

IUPACethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C19H20N6O7S/c1-4-32-17(26)13-11-20-25(12-8-6-5-7-9-12)16(13)33(28,29)24-19(27)23-18-21-14(30-2)10-15(22-18)31-3/h5-11H,4H2,1-3H3,(H2,21,22,23,24,27)
InChIKeyHMGXWIVFLCTTCD-UHFFFAOYSA-N
MW476.47 g/mol
LogP1.37
Rot. Bonds8

About ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate

ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate (PubChem CID 13453980) has the molecular formula C19H20N6O7S and a molecular weight of 476.47 g/mol. Its IUPAC name is ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate
PubChem CID13453980
Molecular FormulaC19H20N6O7S
Molecular Weight476.47 g/mol
Exact Mass476.11
IUPAC Nameethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccccc2)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1
InChIInChI=1S/C19H20N6O7S/c1-4-32-17(26)13-11-20-25(12-8-6-5-7-9-12)16(13)33(28,29)24-19(27)23-18-21-14(30-2)10-15(22-18)31-3/h5-11H,4H2,1-3H3,(H2,21,22,23,24,27)
InChIKeyHMGXWIVFLCTTCD-UHFFFAOYSA-N
XLogP1.37
TPSA163.63 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.47
LogP ≤ 51.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate (CID 13453980) is ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccccc2)c1S(=O)(=O)NC(=O)Nc1nc(OC)cc(OC)n1.
What is the InChIKey of ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate?
The InChIKey is HMGXWIVFLCTTCD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H20N6O7S/c1-4-32-17(26)13-11-20-25(12-8-6-5-7-9-12)16(13)33(28,29)24-19(27)23-18-21-14(30-2)10-15(22-18)31-3/h5-11H,4H2,1-3H3,(H2,21,22,23,24,27).
What are the key properties of ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate?
ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate has a molecular weight of 476.47 g/mol, XLogP of 1.37, 8 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4,6-dimethoxypyrimidin-2-yl)carbamoylsulfamoyl]-1-phenylpyrazole-4-carboxylate is sourced from PubChem (CID 13453980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).