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

C12H15F5N2O2 — CID 71770120

IUPACethyl 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)nn(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C12H15F5N2O2/c1-5-21-10(20)6-7(9(13)14)18-19(11(2,3)4)8(6)12(15,16)17/h9H,5H2,1-4H3
InChIKeyMXFCTMHAYNZOJK-UHFFFAOYSA-N
MW314.25 g/mol
LogP3.77
Rot. Bonds3

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

ethyl 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 71770120) has the molecular formula C12H15F5N2O2 and a molecular weight of 314.25 g/mol. Its IUPAC name is ethyl 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID71770120
Molecular FormulaC12H15F5N2O2
Molecular Weight314.25 g/mol
Exact Mass314.11
IUPAC Nameethyl 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1c(C(F)F)nn(C(C)(C)C)c1C(F)(F)F
InChIInChI=1S/C12H15F5N2O2/c1-5-21-10(20)6-7(9(13)14)18-19(11(2,3)4)8(6)12(15,16)17/h9H,5H2,1-4H3
InChIKeyMXFCTMHAYNZOJK-UHFFFAOYSA-N
XLogP3.77
TPSA44.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.25
LogP ≤ 53.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 71770120) is ethyl 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1c(C(F)F)nn(C(C)(C)C)c1C(F)(F)F.
What is the InChIKey of ethyl 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is MXFCTMHAYNZOJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15F5N2O2/c1-5-21-10(20)6-7(9(13)14)18-19(11(2,3)4)8(6)12(15,16)17/h9H,5H2,1-4H3.
What are the key properties of ethyl 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 314.25 g/mol, XLogP of 3.77, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-tert-butyl-3-(difluoromethyl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 71770120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).