ethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate

C13H20F3N5O4S — CID 120778412

IUPACethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H20F3N5O4S/c1-2-25-12(22)9-7-18-20-11(9)26(23,24)19-8-10(13(14,15)16)21-5-3-17-4-6-21/h7,10,17,19H,2-6,8H2,1H3,(H,18,20)
InChIKeyGJFXXHSNDDJMRA-UHFFFAOYSA-N
MW399.40 g/mol
LogP-0.30
Rot. Bonds7

About ethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate

ethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate (PubChem CID 120778412) has the molecular formula C13H20F3N5O4S and a molecular weight of 399.40 g/mol. Its IUPAC name is ethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate
PubChem CID120778412
Molecular FormulaC13H20F3N5O4S
Molecular Weight399.40 g/mol
Exact Mass399.12
IUPAC Nameethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn[nH]c1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F
InChIInChI=1S/C13H20F3N5O4S/c1-2-25-12(22)9-7-18-20-11(9)26(23,24)19-8-10(13(14,15)16)21-5-3-17-4-6-21/h7,10,17,19H,2-6,8H2,1H3,(H,18,20)
InChIKeyGJFXXHSNDDJMRA-UHFFFAOYSA-N
XLogP-0.30
TPSA116.42 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.40
LogP ≤ 5-0.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate (CID 120778412) is ethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate is CCOC(=O)c1cn[nH]c1S(=O)(=O)NCC(N1CCNCC1)C(F)(F)F.
What is the InChIKey of ethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
The InChIKey is GJFXXHSNDDJMRA-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20F3N5O4S/c1-2-25-12(22)9-7-18-20-11(9)26(23,24)19-8-10(13(14,15)16)21-5-3-17-4-6-21/h7,10,17,19H,2-6,8H2,1H3,(H,18,20).
What are the key properties of ethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate?
ethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate has a molecular weight of 399.40 g/mol, XLogP of -0.30, 7 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[(3,3,3-trifluoro-2-piperazin-1-ylpropyl)sulfamoyl]-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 120778412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).