ethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate

C18H18FN7O5S — CID 70472361

IUPACethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N(C(=O)Nc1nc(C)cc(C)n1)c1cccc(F)n1
InChIInChI=1S/C18H18FN7O5S/c1-4-31-16(27)12-9-20-25-15(12)32(29,30)26(14-7-5-6-13(19)23-14)18(28)24-17-21-10(2)8-11(3)22-17/h5-9H,4H2,1-3H3,(H,20,25)(H,21,22,24,28)
InChIKeyWFYDPFQYBICRPK-UHFFFAOYSA-N
MW463.45 g/mol
LogP1.95
Rot. Bonds6

About ethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate

ethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate (PubChem CID 70472361) has the molecular formula C18H18FN7O5S and a molecular weight of 463.45 g/mol. Its IUPAC name is ethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate
PubChem CID70472361
Molecular FormulaC18H18FN7O5S
Molecular Weight463.45 g/mol
Exact Mass463.11
IUPAC Nameethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N(C(=O)Nc1nc(C)cc(C)n1)c1cccc(F)n1
InChIInChI=1S/C18H18FN7O5S/c1-4-31-16(27)12-9-20-25-15(12)32(29,30)26(14-7-5-6-13(19)23-14)18(28)24-17-21-10(2)8-11(3)22-17/h5-9H,4H2,1-3H3,(H,20,25)(H,21,22,24,28)
InChIKeyWFYDPFQYBICRPK-UHFFFAOYSA-N
XLogP1.95
TPSA160.13 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500463.45
LogP ≤ 51.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate (CID 70472361) is ethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)N(C(=O)Nc1nc(C)cc(C)n1)c1cccc(F)n1.
What is the InChIKey of ethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The InChIKey is WFYDPFQYBICRPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18FN7O5S/c1-4-31-16(27)12-9-20-25-15(12)32(29,30)26(14-7-5-6-13(19)23-14)18(28)24-17-21-10(2)8-11(3)22-17/h5-9H,4H2,1-3H3,(H,20,25)(H,21,22,24,28).
What are the key properties of ethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate has a molecular weight of 463.45 g/mol, XLogP of 1.95, 6 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(4,6-dimethylpyrimidin-2-yl)carbamoyl-(6-fluoro-2-pyridinyl)sulfamoyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 70472361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).