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

C18H8BrCl2F3N4O2 — CID 90367675

IUPAC2-[3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(Br)nn3-c3ncc(C(F)(F)F)cc3Cl)nc12
InChIInChI=1S/C18H8BrCl2F3N4O2/c1-7-2-9(20)4-10-14(7)26-16(30-17(10)29)12-5-13(19)27-28(12)15-11(21)3-8(6-25-15)18(22,23)24/h2-6H,1H3
InChIKeyRQBJFEHAXOCLOH-UHFFFAOYSA-N
MW520.09 g/mol
LogP5.83
Rot. Bonds2

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

2-[3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one (PubChem CID 90367675) has the molecular formula C18H8BrCl2F3N4O2 and a molecular weight of 520.09 g/mol. Its IUPAC name is 2-[3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one.

Molecular Properties

Compound Name2-[3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one
PubChem CID90367675
Molecular FormulaC18H8BrCl2F3N4O2
Molecular Weight520.09 g/mol
Exact Mass517.92
IUPAC Name2-[3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one
SMILESCc1cc(Cl)cc2c(=O)oc(-c3cc(Br)nn3-c3ncc(C(F)(F)F)cc3Cl)nc12
InChIInChI=1S/C18H8BrCl2F3N4O2/c1-7-2-9(20)4-10-14(7)26-16(30-17(10)29)12-5-13(19)27-28(12)15-11(21)3-8(6-25-15)18(22,23)24/h2-6H,1H3
InChIKeyRQBJFEHAXOCLOH-UHFFFAOYSA-N
XLogP5.83
TPSA73.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.09
LogP ≤ 55.83
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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?
The IUPAC name of 2-[3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one (CID 90367675) is 2-[3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one.
What is the SMILES notation for 2-[3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?
The canonical SMILES for 2-[3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one is Cc1cc(Cl)cc2c(=O)oc(-c3cc(Br)nn3-c3ncc(C(F)(F)F)cc3Cl)nc12.
What is the InChIKey of 2-[3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?
The InChIKey is RQBJFEHAXOCLOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H8BrCl2F3N4O2/c1-7-2-9(20)4-10-14(7)26-16(30-17(10)29)12-5-13(19)27-28(12)15-11(21)3-8(6-25-15)18(22,23)24/h2-6H,1H3.
What are the key properties of 2-[3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one?
2-[3-bromo-1-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one has a molecular weight of 520.09 g/mol, XLogP of 5.83, 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-[3-chloro-5-(trifluoromethyl)-2-pyridinyl]pyrazol-5-yl]-6-chloro-8-methyl-3,1-benzoxazin-4-one is sourced from PubChem (CID 90367675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).