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

C16H15ClF3N3O2 — CID 87184637

IUPAC6-chloro-8-methyl-1-oxido-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium
SMILESCc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)nn1C(C)C)OC2
InChIInChI=1S/C16H15ClF3N3O2/c1-8(2)22-12(6-13(21-22)16(18,19)20)15-23(24)14-9(3)4-11(17)5-10(14)7-25-15/h4-6,8H,7H2,1-3H3
InChIKeyMAQIEOARQMUTMB-UHFFFAOYSA-N
MW373.76 g/mol
LogP4.56
Rot. Bonds2

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

6-chloro-8-methyl-1-oxido-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium (PubChem CID 87184637) has the molecular formula C16H15ClF3N3O2 and a molecular weight of 373.76 g/mol. Its IUPAC name is 6-chloro-8-methyl-1-oxido-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium.

Molecular Properties

Compound Name6-chloro-8-methyl-1-oxido-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium
PubChem CID87184637
Molecular FormulaC16H15ClF3N3O2
Molecular Weight373.76 g/mol
Exact Mass373.08
IUPAC Name6-chloro-8-methyl-1-oxido-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium
SMILESCc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)nn1C(C)C)OC2
InChIInChI=1S/C16H15ClF3N3O2/c1-8(2)22-12(6-13(21-22)16(18,19)20)15-23(24)14-9(3)4-11(17)5-10(14)7-25-15/h4-6,8H,7H2,1-3H3
InChIKeyMAQIEOARQMUTMB-UHFFFAOYSA-N
XLogP4.56
TPSA53.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.76
LogP ≤ 54.56
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-8-methyl-1-oxido-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium?
The IUPAC name of 6-chloro-8-methyl-1-oxido-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium (CID 87184637) is 6-chloro-8-methyl-1-oxido-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium.
What is the SMILES notation for 6-chloro-8-methyl-1-oxido-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium?
The canonical SMILES for 6-chloro-8-methyl-1-oxido-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium is Cc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)nn1C(C)C)OC2.
What is the InChIKey of 6-chloro-8-methyl-1-oxido-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium?
The InChIKey is MAQIEOARQMUTMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClF3N3O2/c1-8(2)22-12(6-13(21-22)16(18,19)20)15-23(24)14-9(3)4-11(17)5-10(14)7-25-15/h4-6,8H,7H2,1-3H3.
What are the key properties of 6-chloro-8-methyl-1-oxido-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium?
6-chloro-8-methyl-1-oxido-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium has a molecular weight of 373.76 g/mol, XLogP of 4.56, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-8-methyl-1-oxido-2-[1-propan-2-yl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium is sourced from PubChem (CID 87184637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).