ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate

C11H9F9N2O2 — CID 658697

IUPACethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]c1C
InChIInChI=1S/C11H9F9N2O2/c1-3-24-7(23)5-4(2)21-22-6(5)8(12,13)9(14,15)10(16,17)11(18,19)20/h3H2,1-2H3,(H,21,22)
InChIKeyUXYZBNZRCWCUCV-UHFFFAOYSA-N
MW372.19 g/mol
LogP3.82
Rot. Bonds5

About ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate

ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate (PubChem CID 658697) has the molecular formula C11H9F9N2O2 and a molecular weight of 372.19 g/mol. Its IUPAC name is ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate
PubChem CID658697
Molecular FormulaC11H9F9N2O2
Molecular Weight372.19 g/mol
Exact Mass372.05
IUPAC Nameethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]c1C
InChIInChI=1S/C11H9F9N2O2/c1-3-24-7(23)5-4(2)21-22-6(5)8(12,13)9(14,15)10(16,17)11(18,19)20/h3H2,1-2H3,(H,21,22)
InChIKeyUXYZBNZRCWCUCV-UHFFFAOYSA-N
XLogP3.82
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500372.19
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate (CID 658697) is ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)C(F)(F)C(F)(F)C(F)(F)F)n[nH]c1C.
What is the InChIKey of ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate?
The InChIKey is UXYZBNZRCWCUCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F9N2O2/c1-3-24-7(23)5-4(2)21-22-6(5)8(12,13)9(14,15)10(16,17)11(18,19)20/h3H2,1-2H3,(H,21,22).
What are the key properties of ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate?
ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate has a molecular weight of 372.19 g/mol, XLogP of 3.82, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-3-(1,1,2,2,3,3,4,4,4-nonafluorobutyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 658697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).