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

C18H11BrClF3N4O2 — CID 87180534

IUPAC8-bromo-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
SMILESCc1cc(Br)c2c(c1)COC(c1cc(C(F)(F)F)nn1-c1ncccc1Cl)=[N+]2[O-]
InChIInChI=1S/C18H11BrClF3N4O2/c1-9-5-10-8-29-17(27(28)15(10)11(19)6-9)13-7-14(18(21,22)23)25-26(13)16-12(20)3-2-4-24-16/h2-7H,8H2,1H3
InChIKeyILRPXMJRXHXBCB-UHFFFAOYSA-N
MW487.66 g/mol
LogP5.13
Rot. Bonds2

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

8-bromo-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-1-oxido-4H-3,1-benzoxazin-1-ium (PubChem CID 87180534) has the molecular formula C18H11BrClF3N4O2 and a molecular weight of 487.66 g/mol. Its IUPAC name is 8-bromo-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-1-oxido-4H-3,1-benzoxazin-1-ium.

Molecular Properties

Compound Name8-bromo-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
PubChem CID87180534
Molecular FormulaC18H11BrClF3N4O2
Molecular Weight487.66 g/mol
Exact Mass485.97
IUPAC Name8-bromo-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
SMILESCc1cc(Br)c2c(c1)COC(c1cc(C(F)(F)F)nn1-c1ncccc1Cl)=[N+]2[O-]
InChIInChI=1S/C18H11BrClF3N4O2/c1-9-5-10-8-29-17(27(28)15(10)11(19)6-9)13-7-14(18(21,22)23)25-26(13)16-12(20)3-2-4-24-16/h2-7H,8H2,1H3
InChIKeyILRPXMJRXHXBCB-UHFFFAOYSA-N
XLogP5.13
TPSA66.01 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500487.66
LogP ≤ 55.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-bromo-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
The IUPAC name of 8-bromo-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-1-oxido-4H-3,1-benzoxazin-1-ium (CID 87180534) is 8-bromo-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-1-oxido-4H-3,1-benzoxazin-1-ium.
What is the SMILES notation for 8-bromo-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
The canonical SMILES for 8-bromo-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-1-oxido-4H-3,1-benzoxazin-1-ium is Cc1cc(Br)c2c(c1)COC(c1cc(C(F)(F)F)nn1-c1ncccc1Cl)=[N+]2[O-].
What is the InChIKey of 8-bromo-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
The InChIKey is ILRPXMJRXHXBCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H11BrClF3N4O2/c1-9-5-10-8-29-17(27(28)15(10)11(19)6-9)13-7-14(18(21,22)23)25-26(13)16-12(20)3-2-4-24-16/h2-7H,8H2,1H3.
What are the key properties of 8-bromo-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
8-bromo-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-1-oxido-4H-3,1-benzoxazin-1-ium has a molecular weight of 487.66 g/mol, XLogP of 5.13, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-bromo-2-[1-(3-chloro-2-pyridinyl)-3-(trifluoromethyl)pyrazol-5-yl]-6-methyl-1-oxido-4H-3,1-benzoxazin-1-ium is sourced from PubChem (CID 87180534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).