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

C15H13ClF3N3O2 — CID 87180431

IUPAC6-chloro-2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
SMILESCCn1nc(C(F)(F)F)cc1C1=[N+]([O-])c2c(C)cc(Cl)cc2CO1
InChIInChI=1S/C15H13ClF3N3O2/c1-3-21-11(6-12(20-21)15(17,18)19)14-22(23)13-8(2)4-10(16)5-9(13)7-24-14/h4-6H,3,7H2,1-2H3
InChIKeyKMAKASMOKGCYSU-UHFFFAOYSA-N
MW359.74 g/mol
LogP4.00
Rot. Bonds2

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

6-chloro-2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium (PubChem CID 87180431) has the molecular formula C15H13ClF3N3O2 and a molecular weight of 359.74 g/mol. Its IUPAC name is 6-chloro-2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium.

Molecular Properties

Compound Name6-chloro-2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
PubChem CID87180431
Molecular FormulaC15H13ClF3N3O2
Molecular Weight359.74 g/mol
Exact Mass359.06
IUPAC Name6-chloro-2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
SMILESCCn1nc(C(F)(F)F)cc1C1=[N+]([O-])c2c(C)cc(Cl)cc2CO1
InChIInChI=1S/C15H13ClF3N3O2/c1-3-21-11(6-12(20-21)15(17,18)19)14-22(23)13-8(2)4-10(16)5-9(13)7-24-14/h4-6H,3,7H2,1-2H3
InChIKeyKMAKASMOKGCYSU-UHFFFAOYSA-N
XLogP4.00
TPSA53.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.74
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 6-chloro-2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
The IUPAC name of 6-chloro-2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium (CID 87180431) is 6-chloro-2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium.
What is the SMILES notation for 6-chloro-2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
The canonical SMILES for 6-chloro-2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium is CCn1nc(C(F)(F)F)cc1C1=[N+]([O-])c2c(C)cc(Cl)cc2CO1.
What is the InChIKey of 6-chloro-2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
The InChIKey is KMAKASMOKGCYSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H13ClF3N3O2/c1-3-21-11(6-12(20-21)15(17,18)19)14-22(23)13-8(2)4-10(16)5-9(13)7-24-14/h4-6H,3,7H2,1-2H3.
What are the key properties of 6-chloro-2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
6-chloro-2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium has a molecular weight of 359.74 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2-[1-ethyl-3-(trifluoromethyl)pyrazol-5-yl]-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium is sourced from PubChem (CID 87180431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).