ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate

C15H12F6N2O2 — CID 139260219

IUPACethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1C
InChIInChI=1S/C15H12F6N2O2/c1-3-25-13(24)12-7-11(22-23(12)2)8-4-9(14(16,17)18)6-10(5-8)15(19,20)21/h4-7H,3H2,1-2H3
InChIKeyITFLQATYUATVOR-UHFFFAOYSA-N
MW366.26 g/mol
LogP4.30
Rot. Bonds3

About ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate

ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate (PubChem CID 139260219) has the molecular formula C15H12F6N2O2 and a molecular weight of 366.26 g/mol. Its IUPAC name is ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate
PubChem CID139260219
Molecular FormulaC15H12F6N2O2
Molecular Weight366.26 g/mol
Exact Mass366.08
IUPAC Nameethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate
SMILESCCOC(=O)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1C
InChIInChI=1S/C15H12F6N2O2/c1-3-25-13(24)12-7-11(22-23(12)2)8-4-9(14(16,17)18)6-10(5-8)15(19,20)21/h4-7H,3H2,1-2H3
InChIKeyITFLQATYUATVOR-UHFFFAOYSA-N
XLogP4.30
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.26
LogP ≤ 54.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate?
The IUPAC name of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate (CID 139260219) is ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate.
What is the SMILES notation for ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate?
The canonical SMILES for ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate is CCOC(=O)c1cc(-c2cc(C(F)(F)F)cc(C(F)(F)F)c2)nn1C.
What is the InChIKey of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate?
The InChIKey is ITFLQATYUATVOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12F6N2O2/c1-3-25-13(24)12-7-11(22-23(12)2)8-4-9(14(16,17)18)6-10(5-8)15(19,20)21/h4-7H,3H2,1-2H3.
What are the key properties of ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate?
ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate has a molecular weight of 366.26 g/mol, XLogP of 4.30, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[3,5-bis(trifluoromethyl)phenyl]-1-methylpyrazole-5-carboxylate is sourced from PubChem (CID 139260219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).