ethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate

C12H19N3O4S — CID 46297832

IUPACethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCCC(C)C1
InChIInChI=1S/C12H19N3O4S/c1-3-19-12(16)10-7-13-14-11(10)20(17,18)15-6-4-5-9(2)8-15/h7,9H,3-6,8H2,1-2H3,(H,13,14)
InChIKeyDMXADPKPXGXYNR-UHFFFAOYSA-N
MW301.37 g/mol
LogP1.01
Rot. Bonds4

About ethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate

ethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate (PubChem CID 46297832) has the molecular formula C12H19N3O4S and a molecular weight of 301.37 g/mol. Its IUPAC name is ethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
PubChem CID46297832
Molecular FormulaC12H19N3O4S
Molecular Weight301.37 g/mol
Exact Mass301.11
IUPAC Nameethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCCC(C)C1
InChIInChI=1S/C12H19N3O4S/c1-3-19-12(16)10-7-13-14-11(10)20(17,18)15-6-4-5-9(2)8-15/h7,9H,3-6,8H2,1-2H3,(H,13,14)
InChIKeyDMXADPKPXGXYNR-UHFFFAOYSA-N
XLogP1.01
TPSA92.36 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.37
LogP ≤ 51.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate (CID 46297832) is ethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)N1CCCC(C)C1.
What is the InChIKey of ethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate?
The InChIKey is DMXADPKPXGXYNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4S/c1-3-19-12(16)10-7-13-14-11(10)20(17,18)15-6-4-5-9(2)8-15/h7,9H,3-6,8H2,1-2H3,(H,13,14).
What are the key properties of ethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate?
ethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate has a molecular weight of 301.37 g/mol, XLogP of 1.01, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(3-methylpiperidin-1-yl)sulfonyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 46297832), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).