sodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate

C15H8F3N2NaO2S — CID 23689184

IUPACsodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESO=C([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1.[Na+]
InChIInChI=1S/C15H9F3N2O2S.Na/c16-15(17,18)13-8-11(12-2-1-7-23-12)20(19-13)10-5-3-9(4-6-10)14(21)22;/h1-8H,(H,21,22);/q;+1/p-1
InChIKeyXJWGTUPQVBRMCH-UHFFFAOYSA-M
MW360.29 g/mol
LogP-0.01
Rot. Bonds3

About sodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate

sodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate (PubChem CID 23689184) has the molecular formula C15H8F3N2NaO2S and a molecular weight of 360.29 g/mol. Its IUPAC name is sodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate.

Molecular Properties

Compound Namesodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
PubChem CID23689184
Molecular FormulaC15H8F3N2NaO2S
Molecular Weight360.29 g/mol
Exact Mass360.02
IUPAC Namesodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate
SMILESO=C([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1.[Na+]
InChIInChI=1S/C15H9F3N2O2S.Na/c16-15(17,18)13-8-11(12-2-1-7-23-12)20(19-13)10-5-3-9(4-6-10)14(21)22;/h1-8H,(H,21,22);/q;+1/p-1
InChIKeyXJWGTUPQVBRMCH-UHFFFAOYSA-M
XLogP-0.01
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.29
LogP ≤ 5-0.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of sodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The IUPAC name of sodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate (CID 23689184) is sodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate.
What is the SMILES notation for sodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The canonical SMILES for sodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate is O=C([O-])c1ccc(-n2nc(C(F)(F)F)cc2-c2cccs2)cc1.[Na+].
What is the InChIKey of sodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
The InChIKey is XJWGTUPQVBRMCH-UHFFFAOYSA-M. The full InChI is InChI=1S/C15H9F3N2O2S.Na/c16-15(17,18)13-8-11(12-2-1-7-23-12)20(19-13)10-5-3-9(4-6-10)14(21)22;/h1-8H,(H,21,22);/q;+1/p-1.
What are the key properties of sodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate?
sodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate has a molecular weight of 360.29 g/mol, XLogP of -0.01, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 4-[5-thiophen-2-yl-3-(trifluoromethyl)pyrazol-1-yl]benzoate is sourced from PubChem (CID 23689184), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).