Ethyl 1-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate

C11H9F3N4O2 — CID 83401231

IUPACethyl 1-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccncn2)c1C(F)(F)F
InChIInChI=1S/C11H9F3N4O2/c1-2-20-10(19)7-5-17-18(9(7)11(12,13)14)8-3-4-15-6-16-8/h3-6H,2H2,1H3
InChIKeyBBJREIAAYQQDLB-UHFFFAOYSA-N
MW286.21 g/mol
LogP1.86
Rot. Bonds3

About Ethyl 1-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate

Ethyl 1-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 83401231) has the molecular formula C11H9F3N4O2 and a molecular weight of 286.21 g/mol. Its IUPAC name is ethyl 1-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound NameEthyl 1-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID83401231
Molecular FormulaC11H9F3N4O2
Molecular Weight286.21 g/mol
Exact Mass286.07
IUPAC Nameethyl 1-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2ccncn2)c1C(F)(F)F
InChIInChI=1S/C11H9F3N4O2/c1-2-20-10(19)7-5-17-18(9(7)11(12,13)14)8-3-4-15-6-16-8/h3-6H,2H2,1H3
InChIKeyBBJREIAAYQQDLB-UHFFFAOYSA-N
XLogP1.86
TPSA69.90 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.21
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze Ethyl 1-pyrimidin-4-yl-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-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of Ethyl 1-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 83401231) is ethyl 1-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for Ethyl 1-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for Ethyl 1-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2ccncn2)c1C(F)(F)F.
What is the InChIKey of Ethyl 1-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is BBJREIAAYQQDLB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2/c1-2-20-10(19)7-5-17-18(9(7)11(12,13)14)8-3-4-15-6-16-8/h3-6H,2H2,1H3.
What are the key properties of Ethyl 1-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate?
Ethyl 1-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 286.21 g/mol, XLogP of 1.86, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for Ethyl 1-pyrimidin-4-yl-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 83401231), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).