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

C17H17ClF3N3O2 — CID 87180429

IUPAC2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
SMILESCc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)nn1C(C)(C)C)OC2
InChIInChI=1S/C17H17ClF3N3O2/c1-9-5-11(18)6-10-8-26-15(23(25)14(9)10)12-7-13(17(19,20)21)22-24(12)16(2,3)4/h5-7H,8H2,1-4H3
InChIKeyNXPVZACLWCLRGI-UHFFFAOYSA-N
MW387.79 g/mol
LogP4.74
Rot. Bonds1

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

2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium (PubChem CID 87180429) has the molecular formula C17H17ClF3N3O2 and a molecular weight of 387.79 g/mol. Its IUPAC name is 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium.

Molecular Properties

Compound Name2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
PubChem CID87180429
Molecular FormulaC17H17ClF3N3O2
Molecular Weight387.79 g/mol
Exact Mass387.10
IUPAC Name2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium
SMILESCc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)nn1C(C)(C)C)OC2
InChIInChI=1S/C17H17ClF3N3O2/c1-9-5-11(18)6-10-8-26-15(23(25)14(9)10)12-7-13(17(19,20)21)22-24(12)16(2,3)4/h5-7H,8H2,1-4H3
InChIKeyNXPVZACLWCLRGI-UHFFFAOYSA-N
XLogP4.74
TPSA53.12 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.79
LogP ≤ 54.74
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 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
The IUPAC name of 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium (CID 87180429) is 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium.
What is the SMILES notation for 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
The canonical SMILES for 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium is Cc1cc(Cl)cc2c1[N+]([O-])=C(c1cc(C(F)(F)F)nn1C(C)(C)C)OC2.
What is the InChIKey of 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
The InChIKey is NXPVZACLWCLRGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17ClF3N3O2/c1-9-5-11(18)6-10-8-26-15(23(25)14(9)10)12-7-13(17(19,20)21)22-24(12)16(2,3)4/h5-7H,8H2,1-4H3.
What are the key properties of 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium?
2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium has a molecular weight of 387.79 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-tert-butyl-3-(trifluoromethyl)pyrazol-5-yl]-6-chloro-8-methyl-1-oxido-4H-3,1-benzoxazin-1-ium is sourced from PubChem (CID 87180429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).