ethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate

C11H17FN2O2 — CID 67413334

IUPACethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(F)c(C(C)(C)C)nn1C
InChIInChI=1S/C11H17FN2O2/c1-6-16-10(15)8-7(12)9(11(2,3)4)13-14(8)5/h6H2,1-5H3
InChIKeyUJSRRQKTHHQEHA-UHFFFAOYSA-N
MW228.27 g/mol
LogP2.03
Rot. Bonds2

About ethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate

ethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate (PubChem CID 67413334) has the molecular formula C11H17FN2O2 and a molecular weight of 228.27 g/mol. Its IUPAC name is ethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate
PubChem CID67413334
Molecular FormulaC11H17FN2O2
Molecular Weight228.27 g/mol
Exact Mass228.13
IUPAC Nameethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1c(F)c(C(C)(C)C)nn1C
InChIInChI=1S/C11H17FN2O2/c1-6-16-10(15)8-7(12)9(11(2,3)4)13-14(8)5/h6H2,1-5H3
InChIKeyUJSRRQKTHHQEHA-UHFFFAOYSA-N
XLogP2.03
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.27
LogP ≤ 52.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate (CID 67413334) is ethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate is CCOC(=O)c1c(F)c(C(C)(C)C)nn1C.
What is the InChIKey of ethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate?
The InChIKey is UJSRRQKTHHQEHA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H17FN2O2/c1-6-16-10(15)8-7(12)9(11(2,3)4)13-14(8)5/h6H2,1-5H3.
What are the key properties of ethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate?
ethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate has a molecular weight of 228.27 g/mol, XLogP of 2.03, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-tert-butyl-4-fluoro-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 67413334), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).