1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium

C18H13ClF3N3O — CID 71729802

IUPAC1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCC1CN=C(c2ccc(Cl)cc2)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n21
InChIInChI=1S/C18H13ClF3N3O/c1-10-9-23-16(11-2-5-13(19)6-3-11)17-14-7-4-12(18(20,21)22)8-15(14)25(26)24(10)17/h2-8,10H,9H2,1H3
InChIKeyCZQMNMFEZWMHOS-UHFFFAOYSA-N
MW379.77 g/mol
LogP4.36
Rot. Bonds1

About 1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium

1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium (PubChem CID 71729802) has the molecular formula C18H13ClF3N3O and a molecular weight of 379.77 g/mol. Its IUPAC name is 1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium.

Molecular Properties

Compound Name1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium
PubChem CID71729802
Molecular FormulaC18H13ClF3N3O
Molecular Weight379.77 g/mol
Exact Mass379.07
IUPAC Name1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium
SMILESCC1CN=C(c2ccc(Cl)cc2)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n21
InChIInChI=1S/C18H13ClF3N3O/c1-10-9-23-16(11-2-5-13(19)6-3-11)17-14-7-4-12(18(20,21)22)8-15(14)25(26)24(10)17/h2-8,10H,9H2,1H3
InChIKeyCZQMNMFEZWMHOS-UHFFFAOYSA-N
XLogP4.36
TPSA44.23 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.77
LogP ≤ 54.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The IUPAC name of 1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium (CID 71729802) is 1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium.
What is the SMILES notation for 1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The canonical SMILES for 1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium is CC1CN=C(c2ccc(Cl)cc2)c2c3ccc(C(F)(F)F)cc3[n+]([O-])n21.
What is the InChIKey of 1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
The InChIKey is CZQMNMFEZWMHOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H13ClF3N3O/c1-10-9-23-16(11-2-5-13(19)6-3-11)17-14-7-4-12(18(20,21)22)8-15(14)25(26)24(10)17/h2-8,10H,9H2,1H3.
What are the key properties of 1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium?
1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium has a molecular weight of 379.77 g/mol, XLogP of 4.36, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chlorophenyl)-4-methyl-6-oxido-8-(trifluoromethyl)-3,4-dihydropyrazino[1,2-b]indazol-6-ium is sourced from PubChem (CID 71729802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).