ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate

C15H15F3N2O2 — CID 2746987

IUPACethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H15F3N2O2/c1-3-22-14(21)13-7-10(2)20(19-13)9-11-5-4-6-12(8-11)15(16,17)18/h4-8H,3,9H2,1-2H3
InChIKeyWOHKQVBFTAOFBS-UHFFFAOYSA-N
MW312.29 g/mol
LogP3.44
Rot. Bonds4

About ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate

ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate (PubChem CID 2746987) has the molecular formula C15H15F3N2O2 and a molecular weight of 312.29 g/mol. Its IUPAC name is ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
PubChem CID2746987
Molecular FormulaC15H15F3N2O2
Molecular Weight312.29 g/mol
Exact Mass312.11
IUPAC Nameethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate
SMILESCCOC(=O)c1cc(C)n(Cc2cccc(C(F)(F)F)c2)n1
InChIInChI=1S/C15H15F3N2O2/c1-3-22-14(21)13-7-10(2)20(19-13)9-11-5-4-6-12(8-11)15(16,17)18/h4-8H,3,9H2,1-2H3
InChIKeyWOHKQVBFTAOFBS-UHFFFAOYSA-N
XLogP3.44
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.29
LogP ≤ 53.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate?
The IUPAC name of ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate (CID 2746987) is ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate?
The canonical SMILES for ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate is CCOC(=O)c1cc(C)n(Cc2cccc(C(F)(F)F)c2)n1.
What is the InChIKey of ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate?
The InChIKey is WOHKQVBFTAOFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15F3N2O2/c1-3-22-14(21)13-7-10(2)20(19-13)9-11-5-4-6-12(8-11)15(16,17)18/h4-8H,3,9H2,1-2H3.
What are the key properties of ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate?
ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate has a molecular weight of 312.29 g/mol, XLogP of 3.44, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-methyl-1-[[3-(trifluoromethyl)phenyl]methyl]pyrazole-3-carboxylate is sourced from PubChem (CID 2746987), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).