2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one

C17H8BrCl2FN4O2 — CID 90367674

IUPAC2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(Br)nn3-c3ncc(Cl)cc3F)nc12
InChIInChI=1S/C17H8BrCl2FN4O2/c1-7-2-8(19)3-10-14(7)23-16(27-17(10)26)12-5-13(18)24-25(12)15-11(21)4-9(20)6-22-15/h2-6H,1H3
InChIKeyLKGMPYDWNHVLGX-UHFFFAOYSA-N
MW470.09 g/mol
LogP4.95
Rot. Bonds2

About 2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one

2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one (PubChem CID 90367674) has the molecular formula C17H8BrCl2FN4O2 and a molecular weight of 470.09 g/mol. Its IUPAC name is 2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one
PubChem CID90367674
Molecular FormulaC17H8BrCl2FN4O2
Molecular Weight470.09 g/mol
Exact Mass467.92
IUPAC Name2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(Br)nn3-c3ncc(Cl)cc3F)nc12
InChIInChI=1S/C17H8BrCl2FN4O2/c1-7-2-8(19)3-10-14(7)23-16(27-17(10)26)12-5-13(18)24-25(12)15-11(21)4-9(20)6-22-15/h2-6H,1H3
InChIKeyLKGMPYDWNHVLGX-UHFFFAOYSA-N
XLogP4.95
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500470.09
LogP ≤ 54.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one (CID 90367674) is 2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one is Cc1cc(Cl)cc2c(=O)oc(-c3cc(Br)nn3-c3ncc(Cl)cc3F)nc12.
What is the InChIKey of 2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is LKGMPYDWNHVLGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H8BrCl2FN4O2/c1-7-2-8(19)3-10-14(7)23-16(27-17(10)26)12-5-13(18)24-25(12)15-11(21)4-9(20)6-22-15/h2-6H,1H3.
What are the key properties of 2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?
2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 470.09 g/mol, XLogP of 4.95, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-bromo-1-(5-chloro-3-fluoro-2-pyridinyl)pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 90367674), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).