6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

C26H21F3N6O3 — CID 24890664

IUPAC6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESCOCCNC(=O)c1nc(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C26H21F3N6O3/c1-16-22(21-10-11-32-35(21)19-8-6-17(15-30)7-9-19)33-23(24(36)31-12-13-38-2)25(37)34(16)20-5-3-4-18(14-20)26(27,28)29/h3-11,14H,12-13H2,1-2H3,(H,31,36)
InChIKeyVLGZLMJRSIBGPH-UHFFFAOYSA-N
MW522.49 g/mol
LogP3.66
Rot. Bonds7

About 6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide

6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (PubChem CID 24890664) has the molecular formula C26H21F3N6O3 and a molecular weight of 522.49 g/mol. Its IUPAC name is 6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.

Molecular Properties

Compound Name6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
PubChem CID24890664
Molecular FormulaC26H21F3N6O3
Molecular Weight522.49 g/mol
Exact Mass522.16
IUPAC Name6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide
SMILESCOCCNC(=O)c1nc(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O
InChIInChI=1S/C26H21F3N6O3/c1-16-22(21-10-11-32-35(21)19-8-6-17(15-30)7-9-19)33-23(24(36)31-12-13-38-2)25(37)34(16)20-5-3-4-18(14-20)26(27,28)29/h3-11,14H,12-13H2,1-2H3,(H,31,36)
InChIKeyVLGZLMJRSIBGPH-UHFFFAOYSA-N
XLogP3.66
TPSA114.83 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.49
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The IUPAC name of 6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide (CID 24890664) is 6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide.
What is the SMILES notation for 6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The canonical SMILES for 6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is COCCNC(=O)c1nc(-c2ccnn2-c2ccc(C#N)cc2)c(C)n(-c2cccc(C(F)(F)F)c2)c1=O.
What is the InChIKey of 6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
The InChIKey is VLGZLMJRSIBGPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H21F3N6O3/c1-16-22(21-10-11-32-35(21)19-8-6-17(15-30)7-9-19)33-23(24(36)31-12-13-38-2)25(37)34(16)20-5-3-4-18(14-20)26(27,28)29/h3-11,14H,12-13H2,1-2H3,(H,31,36).
What are the key properties of 6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide?
6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide has a molecular weight of 522.49 g/mol, XLogP of 3.66, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[2-(4-cyanophenyl)pyrazol-3-yl]-N-(2-methoxyethyl)-5-methyl-3-oxo-4-[3-(trifluoromethyl)phenyl]pyrazine-2-carboxamide is sourced from PubChem (CID 24890664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).