ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

C8H7F5N2O2 — CID 69129338

IUPACethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)n[nH]c1C(F)F
InChIInChI=1S/C8H7F5N2O2/c1-2-17-7(16)3-4(6(9)10)14-15-5(3)8(11,12)13/h6H,2H2,1H3,(H,14,15)
InChIKeyDGIRIHHAEUROTB-UHFFFAOYSA-N
MW258.15 g/mol
LogP2.54
Rot. Bonds3

About ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate

ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate (PubChem CID 69129338) has the molecular formula C8H7F5N2O2 and a molecular weight of 258.15 g/mol. Its IUPAC name is ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
PubChem CID69129338
Molecular FormulaC8H7F5N2O2
Molecular Weight258.15 g/mol
Exact Mass258.04
IUPAC Nameethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)(F)F)n[nH]c1C(F)F
InChIInChI=1S/C8H7F5N2O2/c1-2-17-7(16)3-4(6(9)10)14-15-5(3)8(11,12)13/h6H,2H2,1H3,(H,14,15)
InChIKeyDGIRIHHAEUROTB-UHFFFAOYSA-N
XLogP2.54
TPSA54.98 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.15
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The IUPAC name of ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate (CID 69129338) is ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The canonical SMILES for ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)(F)F)n[nH]c1C(F)F.
What is the InChIKey of ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
The InChIKey is DGIRIHHAEUROTB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7F5N2O2/c1-2-17-7(16)3-4(6(9)10)14-15-5(3)8(11,12)13/h6H,2H2,1H3,(H,14,15).
What are the key properties of ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate?
ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate has a molecular weight of 258.15 g/mol, XLogP of 2.54, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-(difluoromethyl)-3-(trifluoromethyl)-1H-pyrazole-4-carboxylate is sourced from PubChem (CID 69129338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).