ethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

C17H13F3N4O3 — CID 985675

IUPACethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1C(F)(F)F
InChIInChI=1S/C17H13F3N4O3/c1-2-26-16(25)12-9-23-24(15(12)17(18,19)20)13-8-14(22-10-21-13)27-11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyJNYPJJZEWYOUNN-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.65
Rot. Bonds5

About ethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate

ethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (PubChem CID 985675) has the molecular formula C17H13F3N4O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is ethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.

Molecular Properties

Compound Nameethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
PubChem CID985675
Molecular FormulaC17H13F3N4O3
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC Nameethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate
SMILESCCOC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1C(F)(F)F
InChIInChI=1S/C17H13F3N4O3/c1-2-26-16(25)12-9-23-24(15(12)17(18,19)20)13-8-14(22-10-21-13)27-11-6-4-3-5-7-11/h3-10H,2H2,1H3
InChIKeyJNYPJJZEWYOUNN-UHFFFAOYSA-N
XLogP3.65
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The IUPAC name of ethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate (CID 985675) is ethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate.
What is the SMILES notation for ethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The canonical SMILES for ethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is CCOC(=O)c1cnn(-c2cc(Oc3ccccc3)ncn2)c1C(F)(F)F.
What is the InChIKey of ethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
The InChIKey is JNYPJJZEWYOUNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3/c1-2-26-16(25)12-9-23-24(15(12)17(18,19)20)13-8-14(22-10-21-13)27-11-6-4-3-5-7-11/h3-10H,2H2,1H3.
What are the key properties of ethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate?
ethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate has a molecular weight of 378.31 g/mol, XLogP of 3.65, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylate is sourced from PubChem (CID 985675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).