propan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate

C13H14F7N3O3 — CID 19404452

IUPACpropan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC(C)C)n1
InChIInChI=1S/C13H14F7N3O3/c1-4-23-5-7(8(22-23)9(24)26-6(2)3)21-10(25)11(14,15)12(16,17)13(18,19)20/h5-6H,4H2,1-3H3,(H,21,25)
InChIKeyUHNNZERNJQLPJM-UHFFFAOYSA-N
MW393.26 g/mol
LogP3.24
Rot. Bonds6

About propan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate

propan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate (PubChem CID 19404452) has the molecular formula C13H14F7N3O3 and a molecular weight of 393.26 g/mol. Its IUPAC name is propan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate.

Molecular Properties

Compound Namepropan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate
PubChem CID19404452
Molecular FormulaC13H14F7N3O3
Molecular Weight393.26 g/mol
Exact Mass393.09
IUPAC Namepropan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate
SMILESCCn1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC(C)C)n1
InChIInChI=1S/C13H14F7N3O3/c1-4-23-5-7(8(22-23)9(24)26-6(2)3)21-10(25)11(14,15)12(16,17)13(18,19)20/h5-6H,4H2,1-3H3,(H,21,25)
InChIKeyUHNNZERNJQLPJM-UHFFFAOYSA-N
XLogP3.24
TPSA73.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.26
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of propan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate?
The IUPAC name of propan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate (CID 19404452) is propan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate.
What is the SMILES notation for propan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate?
The canonical SMILES for propan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate is CCn1cc(NC(=O)C(F)(F)C(F)(F)C(F)(F)F)c(C(=O)OC(C)C)n1.
What is the InChIKey of propan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate?
The InChIKey is UHNNZERNJQLPJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14F7N3O3/c1-4-23-5-7(8(22-23)9(24)26-6(2)3)21-10(25)11(14,15)12(16,17)13(18,19)20/h5-6H,4H2,1-3H3,(H,21,25).
What are the key properties of propan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate?
propan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate has a molecular weight of 393.26 g/mol, XLogP of 3.24, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 1-ethyl-4-(2,2,3,3,4,4,4-heptafluorobutanoylamino)pyrazole-3-carboxylate is sourced from PubChem (CID 19404452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).