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

C19H13ClF3N3O2 — CID 87180428

IUPAC6-chloro-8-methyl-1-oxido-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium
SMILESCc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)nn1-c1ccccc1)OC2
InChIInChI=1S/C19H13ClF3N3O2/c1-11-7-13(20)8-12-10-28-18(26(27)17(11)12)15-9-16(19(21,22)23)24-25(15)14-5-3-2-4-6-14/h2-9H,10H2,1H3
InChIKeyDDKGWPLAWZMQOE-UHFFFAOYSA-N
MW407.78 g/mol
LogP4.97
Rot. Bonds2

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

6-chloro-8-methyl-1-oxido-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium (PubChem CID 87180428) has the molecular formula C19H13ClF3N3O2 and a molecular weight of 407.78 g/mol. Its IUPAC name is 6-chloro-8-methyl-1-oxido-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium.

Molecular Properties

Compound Name6-chloro-8-methyl-1-oxido-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium
PubChem CID87180428
Molecular FormulaC19H13ClF3N3O2
Molecular Weight407.78 g/mol
Exact Mass407.06
IUPAC Name6-chloro-8-methyl-1-oxido-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium
SMILESCc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)nn1-c1ccccc1)OC2
InChIInChI=1S/C19H13ClF3N3O2/c1-11-7-13(20)8-12-10-28-18(26(27)17(11)12)15-9-16(19(21,22)23)24-25(15)14-5-3-2-4-6-14/h2-9H,10H2,1H3
InChIKeyDDKGWPLAWZMQOE-UHFFFAOYSA-N
XLogP4.97
TPSA53.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.78
LogP ≤ 54.97
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-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium?
The IUPAC name of 6-chloro-8-methyl-1-oxido-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium (CID 87180428) is 6-chloro-8-methyl-1-oxido-2-[1-phenyl-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-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium?
The canonical SMILES for 6-chloro-8-methyl-1-oxido-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium is Cc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)nn1-c1ccccc1)OC2.
What is the InChIKey of 6-chloro-8-methyl-1-oxido-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium?
The InChIKey is DDKGWPLAWZMQOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H13ClF3N3O2/c1-11-7-13(20)8-12-10-28-18(26(27)17(11)12)15-9-16(19(21,22)23)24-25(15)14-5-3-2-4-6-14/h2-9H,10H2,1H3.
What are the key properties of 6-chloro-8-methyl-1-oxido-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium?
6-chloro-8-methyl-1-oxido-2-[1-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium has a molecular weight of 407.78 g/mol, XLogP of 4.97, 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-phenyl-3-(trifluoromethyl)pyrazol-5-yl]-4H-3,1-benzoxazin-1-ium is sourced from PubChem (CID 87180428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).