3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole

C22H27FN2O — CID 156833447

IUPAC3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole
SMILESCCc1cc(CCc2cc(OC(C)(C)C)c3ccc(F)cc3c2)n(C)n1
InChIInChI=1S/C22H27FN2O/c1-6-18-14-19(25(5)24-18)9-7-15-11-16-13-17(23)8-10-20(16)21(12-15)26-22(2,3)4/h8,10-14H,6-7,9H2,1-5H3
InChIKeyWMISBJVJQVIXCF-UHFFFAOYSA-N
MW354.47 g/mol
LogP5.24
Rot. Bonds5

About 3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole

3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole (PubChem CID 156833447) has the molecular formula C22H27FN2O and a molecular weight of 354.47 g/mol. Its IUPAC name is 3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole.

Molecular Properties

Compound Name3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole
PubChem CID156833447
Molecular FormulaC22H27FN2O
Molecular Weight354.47 g/mol
Exact Mass354.21
IUPAC Name3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole
SMILESCCc1cc(CCc2cc(OC(C)(C)C)c3ccc(F)cc3c2)n(C)n1
InChIInChI=1S/C22H27FN2O/c1-6-18-14-19(25(5)24-18)9-7-15-11-16-13-17(23)8-10-20(16)21(12-15)26-22(2,3)4/h8,10-14H,6-7,9H2,1-5H3
InChIKeyWMISBJVJQVIXCF-UHFFFAOYSA-N
XLogP5.24
TPSA27.05 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500354.47
LogP ≤ 55.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole?
The IUPAC name of 3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole (CID 156833447) is 3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole.
What is the SMILES notation for 3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole?
The canonical SMILES for 3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole is CCc1cc(CCc2cc(OC(C)(C)C)c3ccc(F)cc3c2)n(C)n1.
What is the InChIKey of 3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole?
The InChIKey is WMISBJVJQVIXCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27FN2O/c1-6-18-14-19(25(5)24-18)9-7-15-11-16-13-17(23)8-10-20(16)21(12-15)26-22(2,3)4/h8,10-14H,6-7,9H2,1-5H3.
What are the key properties of 3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole?
3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole has a molecular weight of 354.47 g/mol, XLogP of 5.24, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-5-[2-[7-fluoro-4-[(2-methylpropan-2-yl)oxy]naphthalen-2-yl]ethyl]-1-methylpyrazole is sourced from PubChem (CID 156833447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).