4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole

C16H21FN2O — CID 122436148

IUPAC4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole
SMILESCn1cc(CCOc2cc(F)ccc2C(C)(C)C)cn1
InChIInChI=1S/C16H21FN2O/c1-16(2,3)14-6-5-13(17)9-15(14)20-8-7-12-10-18-19(4)11-12/h5-6,9-11H,7-8H2,1-4H3
InChIKeyHKDOCNFUCNHNTQ-UHFFFAOYSA-N
MW276.35 g/mol
LogP3.48
Rot. Bonds4

About 4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole

4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole (PubChem CID 122436148) has the molecular formula C16H21FN2O and a molecular weight of 276.35 g/mol. Its IUPAC name is 4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole
PubChem CID122436148
Molecular FormulaC16H21FN2O
Molecular Weight276.35 g/mol
Exact Mass276.16
IUPAC Name4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole
SMILESCn1cc(CCOc2cc(F)ccc2C(C)(C)C)cn1
InChIInChI=1S/C16H21FN2O/c1-16(2,3)14-6-5-13(17)9-15(14)20-8-7-12-10-18-19(4)11-12/h5-6,9-11H,7-8H2,1-4H3
InChIKeyHKDOCNFUCNHNTQ-UHFFFAOYSA-N
XLogP3.48
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.35
LogP ≤ 53.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole?
The IUPAC name of 4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole (CID 122436148) is 4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole.
What is the SMILES notation for 4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole?
The canonical SMILES for 4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole is Cn1cc(CCOc2cc(F)ccc2C(C)(C)C)cn1.
What is the InChIKey of 4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole?
The InChIKey is HKDOCNFUCNHNTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21FN2O/c1-16(2,3)14-6-5-13(17)9-15(14)20-8-7-12-10-18-19(4)11-12/h5-6,9-11H,7-8H2,1-4H3.
What are the key properties of 4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole?
4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole has a molecular weight of 276.35 g/mol, XLogP of 3.48, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-(2-tert-butyl-5-fluorophenoxy)ethyl]-1-methylpyrazole is sourced from PubChem (CID 122436148), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).