ethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C13H13F3N4O4 — CID 850359

IUPACethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)cc(OC)n2)c1C(F)(F)F
InChIInChI=1S/C13H13F3N4O4/c1-4-24-11(21)7-6-17-20(10(7)13(14,15)16)12-18-8(22-2)5-9(19-12)23-3/h5-6H,4H2,1-3H3
InChIKeyGXOMQQCMUBMHTR-UHFFFAOYSA-N
MW346.27 g/mol
LogP1.88
Rot. Bonds5

About ethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 850359) has the molecular formula C13H13F3N4O4 and a molecular weight of 346.27 g/mol. Its IUPAC name is ethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID850359
Molecular FormulaC13H13F3N4O4
Molecular Weight346.27 g/mol
Exact Mass346.09
IUPAC Nameethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2nc(OC)cc(OC)n2)c1C(F)(F)F
InChIInChI=1S/C13H13F3N4O4/c1-4-24-11(21)7-6-17-20(10(7)13(14,15)16)12-18-8(22-2)5-9(19-12)23-3/h5-6H,4H2,1-3H3
InChIKeyGXOMQQCMUBMHTR-UHFFFAOYSA-N
XLogP1.88
TPSA88.36 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.27
LogP ≤ 51.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 850359) is ethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2nc(OC)cc(OC)n2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is GXOMQQCMUBMHTR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13F3N4O4/c1-4-24-11(21)7-6-17-20(10(7)13(14,15)16)12-18-8(22-2)5-9(19-12)23-3/h5-6H,4H2,1-3H3.
What are the key properties of ethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 346.27 g/mol, XLogP of 1.88, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(4,6-dimethoxypyrimidin-2-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 850359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).