2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide

C17H14BrClF4N4O3 — CID 23502532

IUPAC2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide
SMILESCn1nc(-c2c(F)cc3c(c2NC(=O)C(C)(C)Br)NC(=O)CO3)c(Cl)c1C(F)(F)F
InChIInChI=1S/C17H14BrClF4N4O3/c1-16(2,18)15(29)25-13-9(6(20)4-7-11(13)24-8(28)5-30-7)12-10(19)14(17(21,22)23)27(3)26-12/h4H,5H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyIHQXRBDTRXKHNH-UHFFFAOYSA-N
MW513.67 g/mol
LogP4.34
Rot. Bonds3

About 2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide

2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide (PubChem CID 23502532) has the molecular formula C17H14BrClF4N4O3 and a molecular weight of 513.67 g/mol. Its IUPAC name is 2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide.

Molecular Properties

Compound Name2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide
PubChem CID23502532
Molecular FormulaC17H14BrClF4N4O3
Molecular Weight513.67 g/mol
Exact Mass511.99
IUPAC Name2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide
SMILESCn1nc(-c2c(F)cc3c(c2NC(=O)C(C)(C)Br)NC(=O)CO3)c(Cl)c1C(F)(F)F
InChIInChI=1S/C17H14BrClF4N4O3/c1-16(2,18)15(29)25-13-9(6(20)4-7-11(13)24-8(28)5-30-7)12-10(19)14(17(21,22)23)27(3)26-12/h4H,5H2,1-3H3,(H,24,28)(H,25,29)
InChIKeyIHQXRBDTRXKHNH-UHFFFAOYSA-N
XLogP4.34
TPSA85.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500513.67
LogP ≤ 54.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide?
The IUPAC name of 2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide (CID 23502532) is 2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide.
What is the SMILES notation for 2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide?
The canonical SMILES for 2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide is Cn1nc(-c2c(F)cc3c(c2NC(=O)C(C)(C)Br)NC(=O)CO3)c(Cl)c1C(F)(F)F.
What is the InChIKey of 2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide?
The InChIKey is IHQXRBDTRXKHNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14BrClF4N4O3/c1-16(2,18)15(29)25-13-9(6(20)4-7-11(13)24-8(28)5-30-7)12-10(19)14(17(21,22)23)27(3)26-12/h4H,5H2,1-3H3,(H,24,28)(H,25,29).
What are the key properties of 2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide?
2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide has a molecular weight of 513.67 g/mol, XLogP of 4.34, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-N-[6-[4-chloro-1-methyl-5-(trifluoromethyl)pyrazol-3-yl]-7-fluoro-3-oxo-4H-1,4-benzoxazin-5-yl]-2-methylpropanamide is sourced from PubChem (CID 23502532), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).