ethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate

C8H8F6N2O2 — CID 15134949

IUPACethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C8H8F6N2O2/c1-2-18-5(17)4-3-6(16-15-4,7(9,10)11)8(12,13)14/h16H,2-3H2,1H3
InChIKeyZDPSBPAENOQLSH-UHFFFAOYSA-N
MW278.15 g/mol
LogP1.76
Rot. Bonds2

About ethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate

ethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate (PubChem CID 15134949) has the molecular formula C8H8F6N2O2 and a molecular weight of 278.15 g/mol. Its IUPAC name is ethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate
PubChem CID15134949
Molecular FormulaC8H8F6N2O2
Molecular Weight278.15 g/mol
Exact Mass278.05
IUPAC Nameethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate
SMILESCCOC(=O)C1=NNC(C(F)(F)F)(C(F)(F)F)C1
InChIInChI=1S/C8H8F6N2O2/c1-2-18-5(17)4-3-6(16-15-4,7(9,10)11)8(12,13)14/h16H,2-3H2,1H3
InChIKeyZDPSBPAENOQLSH-UHFFFAOYSA-N
XLogP1.76
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.15
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of ethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate?
The IUPAC name of ethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate (CID 15134949) is ethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate.
What is the SMILES notation for ethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate?
The canonical SMILES for ethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate is CCOC(=O)C1=NNC(C(F)(F)F)(C(F)(F)F)C1.
What is the InChIKey of ethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate?
The InChIKey is ZDPSBPAENOQLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H8F6N2O2/c1-2-18-5(17)4-3-6(16-15-4,7(9,10)11)8(12,13)14/h16H,2-3H2,1H3.
What are the key properties of ethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate?
ethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate has a molecular weight of 278.15 g/mol, XLogP of 1.76, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5,5-bis(trifluoromethyl)-1,4-dihydropyrazole-3-carboxylate is sourced from PubChem (CID 15134949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).