sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate

C6H4F3N2NaO2 — CID 140578642

IUPACsodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
SMILESO=C([O-])c1ccn(CC(F)(F)F)n1.[Na+]
InChIInChI=1S/C6H5F3N2O2.Na/c7-6(8,9)3-11-2-1-4(10-11)5(12)13;/h1-2H,3H2,(H,12,13);/q;+1/p-1
InChIKeyKWWMKTIFCWFPLR-UHFFFAOYSA-M
MW216.09 g/mol
LogP-3.19
Rot. Bonds2

About sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate

sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate (PubChem CID 140578642) has the molecular formula C6H4F3N2NaO2 and a molecular weight of 216.09 g/mol. Its IUPAC name is sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate.

Molecular Properties

Compound Namesodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
PubChem CID140578642
Molecular FormulaC6H4F3N2NaO2
Molecular Weight216.09 g/mol
Exact Mass216.01
IUPAC Namesodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate
SMILESO=C([O-])c1ccn(CC(F)(F)F)n1.[Na+]
InChIInChI=1S/C6H5F3N2O2.Na/c7-6(8,9)3-11-2-1-4(10-11)5(12)13;/h1-2H,3H2,(H,12,13);/q;+1/p-1
InChIKeyKWWMKTIFCWFPLR-UHFFFAOYSA-M
XLogP-3.19
TPSA57.95 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.09
LogP ≤ 5-3.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The IUPAC name of sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate (CID 140578642) is sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate.
What is the SMILES notation for sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The canonical SMILES for sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate is O=C([O-])c1ccn(CC(F)(F)F)n1.[Na+].
What is the InChIKey of sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
The InChIKey is KWWMKTIFCWFPLR-UHFFFAOYSA-M. The full InChI is InChI=1S/C6H5F3N2O2.Na/c7-6(8,9)3-11-2-1-4(10-11)5(12)13;/h1-2H,3H2,(H,12,13);/q;+1/p-1.
What are the key properties of sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate?
sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate has a molecular weight of 216.09 g/mol, XLogP of -3.19, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for sodium 1-(2,2,2-trifluoroethyl)pyrazole-3-carboxylate is sourced from PubChem (CID 140578642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).