ethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate

C17H28N4O5S — CID 47072152

IUPACethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCCCNC(=O)C1CCC(C)N(S(=O)(=O)c2[nH]ncc2C(=O)OCC)C1
InChIInChI=1S/C17H28N4O5S/c1-4-6-9-18-15(22)13-8-7-12(3)21(11-13)27(24,25)16-14(10-19-20-16)17(23)26-5-2/h10,12-13H,4-9,11H2,1-3H3,(H,18,22)(H,19,20)
InChIKeyNKRNLLZLKSTMBW-UHFFFAOYSA-N
MW400.50 g/mol
LogP1.29
Rot. Bonds8

About ethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate

ethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate (PubChem CID 47072152) has the molecular formula C17H28N4O5S and a molecular weight of 400.50 g/mol. Its IUPAC name is ethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
PubChem CID47072152
Molecular FormulaC17H28N4O5S
Molecular Weight400.50 g/mol
Exact Mass400.18
IUPAC Nameethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate
SMILESCCCCNC(=O)C1CCC(C)N(S(=O)(=O)c2[nH]ncc2C(=O)OCC)C1
InChIInChI=1S/C17H28N4O5S/c1-4-6-9-18-15(22)13-8-7-12(3)21(11-13)27(24,25)16-14(10-19-20-16)17(23)26-5-2/h10,12-13H,4-9,11H2,1-3H3,(H,18,22)(H,19,20)
InChIKeyNKRNLLZLKSTMBW-UHFFFAOYSA-N
XLogP1.29
TPSA121.46 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.50
LogP ≤ 51.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate (CID 47072152) is ethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate is CCCCNC(=O)C1CCC(C)N(S(=O)(=O)c2[nH]ncc2C(=O)OCC)C1.
What is the InChIKey of ethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate?
The InChIKey is NKRNLLZLKSTMBW-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H28N4O5S/c1-4-6-9-18-15(22)13-8-7-12(3)21(11-13)27(24,25)16-14(10-19-20-16)17(23)26-5-2/h10,12-13H,4-9,11H2,1-3H3,(H,18,22)(H,19,20).
What are the key properties of ethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate?
ethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate has a molecular weight of 400.50 g/mol, XLogP of 1.29, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[5-(butylcarbamoyl)-2-methylpiperidin-1-yl]sulfonyl-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 47072152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).