ethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate

C17H24N4O5S — CID 123270439

IUPACethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cnc(S(C)(=O)=O)nc2OC)c(C(C)C)c1CC
InChIInChI=1S/C17H24N4O5S/c1-7-11-13(16(22)26-8-2)20-21(14(11)10(3)4)12-9-18-17(27(6,23)24)19-15(12)25-5/h9-10H,7-8H2,1-6H3
InChIKeyJLHGDPAOZICAMB-UHFFFAOYSA-N
MW396.47 g/mol
LogP1.94
Rot. Bonds7

About ethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate

ethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate (PubChem CID 123270439) has the molecular formula C17H24N4O5S and a molecular weight of 396.47 g/mol. Its IUPAC name is ethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate
PubChem CID123270439
Molecular FormulaC17H24N4O5S
Molecular Weight396.47 g/mol
Exact Mass396.15
IUPAC Nameethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate
SMILESCCOC(=O)c1nn(-c2cnc(S(C)(=O)=O)nc2OC)c(C(C)C)c1CC
InChIInChI=1S/C17H24N4O5S/c1-7-11-13(16(22)26-8-2)20-21(14(11)10(3)4)12-9-18-17(27(6,23)24)19-15(12)25-5/h9-10H,7-8H2,1-6H3
InChIKeyJLHGDPAOZICAMB-UHFFFAOYSA-N
XLogP1.94
TPSA113.27 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.47
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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Frequently Asked Questions

What is the IUPAC name of ethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate?
The IUPAC name of ethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate (CID 123270439) is ethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate.
What is the SMILES notation for ethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate?
The canonical SMILES for ethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate is CCOC(=O)c1nn(-c2cnc(S(C)(=O)=O)nc2OC)c(C(C)C)c1CC.
What is the InChIKey of ethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate?
The InChIKey is JLHGDPAOZICAMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24N4O5S/c1-7-11-13(16(22)26-8-2)20-21(14(11)10(3)4)12-9-18-17(27(6,23)24)19-15(12)25-5/h9-10H,7-8H2,1-6H3.
What are the key properties of ethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate?
ethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate has a molecular weight of 396.47 g/mol, XLogP of 1.94, 7 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-ethyl-1-(4-methoxy-2-methylsulfonylpyrimidin-5-yl)-5-propan-2-ylpyrazole-3-carboxylate is sourced from PubChem (CID 123270439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).