N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

C20H15F3N4O3 — CID 102557711

IUPACN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCC1Oc2ccc(NC(=O)c3ccn(-c4cccc(C(F)(F)F)c4)n3)cc2NC1=O
InChIInChI=1S/C20H15F3N4O3/c1-11-18(28)25-16-10-13(5-6-17(16)30-11)24-19(29)15-7-8-27(26-15)14-4-2-3-12(9-14)20(21,22)23/h2-11H,1H3,(H,24,29)(H,25,28)
InChIKeyXUVZIYKEWSTYAK-UHFFFAOYSA-N
MW416.36 g/mol
LogP3.86
Rot. Bonds3

About N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide

N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (PubChem CID 102557711) has the molecular formula C20H15F3N4O3 and a molecular weight of 416.36 g/mol. Its IUPAC name is N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.

Molecular Properties

Compound NameN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
PubChem CID102557711
Molecular FormulaC20H15F3N4O3
Molecular Weight416.36 g/mol
Exact Mass416.11
IUPAC NameN-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
SMILESCC1Oc2ccc(NC(=O)c3ccn(-c4cccc(C(F)(F)F)c4)n3)cc2NC1=O
InChIInChI=1S/C20H15F3N4O3/c1-11-18(28)25-16-10-13(5-6-17(16)30-11)24-19(29)15-7-8-27(26-15)14-4-2-3-12(9-14)20(21,22)23/h2-11H,1H3,(H,24,29)(H,25,28)
InChIKeyXUVZIYKEWSTYAK-UHFFFAOYSA-N
XLogP3.86
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.36
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-(2,6-difluorophenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide
CID 119042225
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-3-(trifluoromethyl)benzamide
CID 17413197
1-(4-fluoro-2-methylphenyl)-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)pyrazole-3-carboxamide
CID 119043465
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[3-(trifluoromethyl)phenyl]acetamide
CID 9145083
3-fluoro-N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)benzamide
CID 18129774
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1,3-diphenylpyrazole-5-carboxamide
CID 41251415
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-2-[4-(trifluoromethyl)phenyl]benzamide
CID 30807726
N-(1H-pyrazol-5-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide
CID 56793948
N-[(2S)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 99811307
N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-1-[3-(trifluoromethyl)phenyl]cyclobutane-1-carboxamide
CID 99811306
(E)-N-[(2R)-2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl]-3-[4-(trifluoromethyl)phenyl]prop-2-enamide
CID 9145486
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-6-oxo-1H-pyridazine-3-carboxamide
CID 46524350

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The IUPAC name of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide (CID 102557711) is N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide.
What is the SMILES notation for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The canonical SMILES for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is CC1Oc2ccc(NC(=O)c3ccn(-c4cccc(C(F)(F)F)c4)n3)cc2NC1=O.
What is the InChIKey of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
The InChIKey is XUVZIYKEWSTYAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15F3N4O3/c1-11-18(28)25-16-10-13(5-6-17(16)30-11)24-19(29)15-7-8-27(26-15)14-4-2-3-12(9-14)20(21,22)23/h2-11H,1H3,(H,24,29)(H,25,28).
What are the key properties of N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide?
N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide has a molecular weight of 416.36 g/mol, XLogP of 3.86, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-1-[3-(trifluoromethyl)phenyl]pyrazole-3-carboxamide is sourced from PubChem (CID 102557711), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).