N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide

C17H11F6N5O — CID 154002740

IUPACN-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide
SMILESCCn1cc(-c2cnc(NC(=O)c3c(F)cc(F)cc3F)cn2)c(C(F)(F)F)n1
InChIInChI=1S/C17H11F6N5O/c1-2-28-7-9(15(27-28)17(21,22)23)12-5-25-13(6-24-12)26-16(29)14-10(19)3-8(18)4-11(14)20/h3-7H,2H2,1H3,(H,25,26,29)
InChIKeyMLTKZDGPPLBHND-UHFFFAOYSA-N
MW415.30 g/mol
LogP4.05
Rot. Bonds4

About N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide

N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide (PubChem CID 154002740) has the molecular formula C17H11F6N5O and a molecular weight of 415.30 g/mol. Its IUPAC name is N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide.

Molecular Properties

Compound NameN-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide
PubChem CID154002740
Molecular FormulaC17H11F6N5O
Molecular Weight415.30 g/mol
Exact Mass415.09
IUPAC NameN-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide
SMILESCCn1cc(-c2cnc(NC(=O)c3c(F)cc(F)cc3F)cn2)c(C(F)(F)F)n1
InChIInChI=1S/C17H11F6N5O/c1-2-28-7-9(15(27-28)17(21,22)23)12-5-25-13(6-24-12)26-16(29)14-10(19)3-8(18)4-11(14)20/h3-7H,2H2,1H3,(H,25,26,29)
InChIKeyMLTKZDGPPLBHND-UHFFFAOYSA-N
XLogP4.05
TPSA72.70 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.30
LogP ≤ 54.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide?
The IUPAC name of N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide (CID 154002740) is N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide.
What is the SMILES notation for N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide?
The canonical SMILES for N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide is CCn1cc(-c2cnc(NC(=O)c3c(F)cc(F)cc3F)cn2)c(C(F)(F)F)n1.
What is the InChIKey of N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide?
The InChIKey is MLTKZDGPPLBHND-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11F6N5O/c1-2-28-7-9(15(27-28)17(21,22)23)12-5-25-13(6-24-12)26-16(29)14-10(19)3-8(18)4-11(14)20/h3-7H,2H2,1H3,(H,25,26,29).
What are the key properties of N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide?
N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide has a molecular weight of 415.30 g/mol, XLogP of 4.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-[1-ethyl-3-(trifluoromethyl)pyrazol-4-yl]pyrazin-2-yl]-2,4,6-trifluorobenzamide is sourced from PubChem (CID 154002740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).