3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

C17H13F3N4O3 — CID 20982416

IUPAC3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1nn(-c2cc(Oc3ccccc3)ncn2)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C17H13F3N4O3/c1-2-11-14(16(25)26)15(17(18,19)20)24(23-11)12-8-13(22-9-21-12)27-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,25,26)
InChIKeyQFAHYOGMKOGNEG-UHFFFAOYSA-N
MW378.31 g/mol
LogP3.73
Rot. Bonds5

About 3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid

3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (PubChem CID 20982416) has the molecular formula C17H13F3N4O3 and a molecular weight of 378.31 g/mol. Its IUPAC name is 3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.

Molecular Properties

Compound Name3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
PubChem CID20982416
Molecular FormulaC17H13F3N4O3
Molecular Weight378.31 g/mol
Exact Mass378.09
IUPAC Name3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid
SMILESCCc1nn(-c2cc(Oc3ccccc3)ncn2)c(C(F)(F)F)c1C(=O)O
InChIInChI=1S/C17H13F3N4O3/c1-2-11-14(16(25)26)15(17(18,19)20)24(23-11)12-8-13(22-9-21-12)27-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,25,26)
InChIKeyQFAHYOGMKOGNEG-UHFFFAOYSA-N
XLogP3.73
TPSA90.13 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500378.31
LogP ≤ 53.73
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The IUPAC name of 3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid (CID 20982416) is 3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid.
What is the SMILES notation for 3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The canonical SMILES for 3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is CCc1nn(-c2cc(Oc3ccccc3)ncn2)c(C(F)(F)F)c1C(=O)O.
What is the InChIKey of 3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
The InChIKey is QFAHYOGMKOGNEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13F3N4O3/c1-2-11-14(16(25)26)15(17(18,19)20)24(23-11)12-8-13(22-9-21-12)27-10-6-4-3-5-7-10/h3-9H,2H2,1H3,(H,25,26).
What are the key properties of 3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid?
3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid has a molecular weight of 378.31 g/mol, XLogP of 3.73, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1-(6-phenoxypyrimidin-4-yl)-5-(trifluoromethyl)pyrazole-4-carboxylic acid is sourced from PubChem (CID 20982416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).