ethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate

C12H19N3O4S — CID 95756916

IUPACethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C12H19N3O4S/c1-3-19-12(16)10-9-13-14(2)11(10)20(17,18)15-7-5-4-6-8-15/h9H,3-8H2,1-2H3
InChIKeyIQOAHEAFFOYQKF-UHFFFAOYSA-N
MW301.37 g/mol
LogP0.77
Rot. Bonds4

About ethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate

ethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate (PubChem CID 95756916) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate
PubChem CID95756916
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Nameethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(C)c1S(=O)(=O)N1CCCCC1
InChIInChI=1S/C12H19N3O4S/c1-3-19-12(16)10-9-13-14(2)11(10)20(17,18)15-7-5-4-6-8-15/h9H,3-8H2,1-2H3
InChIKeyIQOAHEAFFOYQKF-UHFFFAOYSA-N
XLogP0.77
TPSA81.50 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 50.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate?
The IUPAC name of ethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate (CID 95756916) is ethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate is CCOC(=O)c1cnn(C)c1S(=O)(=O)N1CCCCC1.
What is the InChIKey of ethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate?
The InChIKey is IQOAHEAFFOYQKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-19-12(16)10-9-13-14(2)11(10)20(17,18)15-7-5-4-6-8-15/h9H,3-8H2,1-2H3.
What are the key properties of ethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate?
ethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 0.77, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-methyl-5-piperidin-1-ylsulfonylpyrazole-4-carboxylate is sourced from PubChem (CID 95756916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).