ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C17H12F4N2O2 — CID 134610201

IUPACethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc3c(F)cccc23)c1C(F)(F)F
InChIInChI=1S/C17H12F4N2O2/c1-2-25-16(24)12-9-22-23(15(12)17(19,20)21)14-8-4-5-10-11(14)6-3-7-13(10)18/h3-9H,2H2,1H3
InChIKeyCOCSJAPTXRRWBO-UHFFFAOYSA-N
MW352.29 g/mol
LogP4.36
Rot. Bonds3

About ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 134610201) has the molecular formula C17H12F4N2O2 and a molecular weight of 352.29 g/mol. Its IUPAC name is ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID134610201
Molecular FormulaC17H12F4N2O2
Molecular Weight352.29 g/mol
Exact Mass352.08
IUPAC Nameethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cccc3c(F)cccc23)c1C(F)(F)F
InChIInChI=1S/C17H12F4N2O2/c1-2-25-16(24)12-9-22-23(15(12)17(19,20)21)14-8-4-5-10-11(14)6-3-7-13(10)18/h3-9H,2H2,1H3
InChIKeyCOCSJAPTXRRWBO-UHFFFAOYSA-N
XLogP4.36
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.29
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 134610201) is ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cccc3c(F)cccc23)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is COCSJAPTXRRWBO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H12F4N2O2/c1-2-25-16(24)12-9-22-23(15(12)17(19,20)21)14-8-4-5-10-11(14)6-3-7-13(10)18/h3-9H,2H2,1H3.
What are the key properties of ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 352.29 g/mol, XLogP of 4.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(5-fluoronaphthalen-1-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 134610201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).