ethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate

C13H13F3N2O2 — CID 162368653

IUPACethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2O2/c1-2-20-12(19)10-8-11(13(14,15)16)18(17-10)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3
InChIKeyQBVHPRJPBCIBMX-UHFFFAOYSA-N
MW286.25 g/mol
LogP2.75
Rot. Bonds3

About ethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate

ethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate (PubChem CID 162368653) has the molecular formula C13H13F3N2O2 and a molecular weight of 286.25 g/mol. Its IUPAC name is ethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate
PubChem CID162368653
Molecular FormulaC13H13F3N2O2
Molecular Weight286.25 g/mol
Exact Mass286.09
IUPAC Nameethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate
SMILESCCOC(=O)C1=NN(c2ccccc2)C(C(F)(F)F)C1
InChIInChI=1S/C13H13F3N2O2/c1-2-20-12(19)10-8-11(13(14,15)16)18(17-10)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3
InChIKeyQBVHPRJPBCIBMX-UHFFFAOYSA-N
XLogP2.75
TPSA41.90 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.25
LogP ≤ 52.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate?
The IUPAC name of ethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate (CID 162368653) is ethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate.
What is the SMILES notation for ethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate?
The canonical SMILES for ethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate is CCOC(=O)C1=NN(c2ccccc2)C(C(F)(F)F)C1.
What is the InChIKey of ethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate?
The InChIKey is QBVHPRJPBCIBMX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N2O2/c1-2-20-12(19)10-8-11(13(14,15)16)18(17-10)9-6-4-3-5-7-9/h3-7,11H,2,8H2,1H3.
What are the key properties of ethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate?
ethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate has a molecular weight of 286.25 g/mol, XLogP of 2.75, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-phenyl-3-(trifluoromethyl)-3,4-dihydropyrazole-5-carboxylate is sourced from PubChem (CID 162368653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).