ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate

C14H13F3N2O2 — CID 126676525

IUPACethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c1-2-21-13(20)11-9-19(18-12(11)14(15,16)17)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyOPUZLPISTJESNG-UHFFFAOYSA-N
MW298.26 g/mol
LogP3.13
Rot. Bonds4

About ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 126676525) has the molecular formula C14H13F3N2O2 and a molecular weight of 298.26 g/mol. Its IUPAC name is ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID126676525
Molecular FormulaC14H13F3N2O2
Molecular Weight298.26 g/mol
Exact Mass298.09
IUPAC Nameethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cn(Cc2ccccc2)nc1C(F)(F)F
InChIInChI=1S/C14H13F3N2O2/c1-2-21-13(20)11-9-19(18-12(11)14(15,16)17)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3
InChIKeyOPUZLPISTJESNG-UHFFFAOYSA-N
XLogP3.13
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.26
LogP ≤ 53.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate (CID 126676525) is ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cn(Cc2ccccc2)nc1C(F)(F)F.
What is the InChIKey of ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is OPUZLPISTJESNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13F3N2O2/c1-2-21-13(20)11-9-19(18-12(11)14(15,16)17)8-10-6-4-3-5-7-10/h3-7,9H,2,8H2,1H3.
What are the key properties of ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 298.26 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-benzyl-3-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 126676525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).