methyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate

C20H17F3N4O6 — CID 139345856

IUPACmethyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Oc2c(C(F)(F)F)ccc3c2cnn3C2CCCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C20H17F3N4O6/c1-31-19(28)11-7-8-24-18(16(11)27(29)30)33-17-12-10-25-26(15-4-2-3-9-32-15)14(12)6-5-13(17)20(21,22)23/h5-8,10,15H,2-4,9H2,1H3
InChIKeyHYJTZLGDEDRGIA-UHFFFAOYSA-N
MW466.37 g/mol
LogP4.64
Rot. Bonds5

About methyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate

methyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate (PubChem CID 139345856) has the molecular formula C20H17F3N4O6 and a molecular weight of 466.37 g/mol. Its IUPAC name is methyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate.

Molecular Properties

Compound Namemethyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate
PubChem CID139345856
Molecular FormulaC20H17F3N4O6
Molecular Weight466.37 g/mol
Exact Mass466.11
IUPAC Namemethyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate
SMILESCOC(=O)c1ccnc(Oc2c(C(F)(F)F)ccc3c2cnn3C2CCCCO2)c1[N+](=O)[O-]
InChIInChI=1S/C20H17F3N4O6/c1-31-19(28)11-7-8-24-18(16(11)27(29)30)33-17-12-10-25-26(15-4-2-3-9-32-15)14(12)6-5-13(17)20(21,22)23/h5-8,10,15H,2-4,9H2,1H3
InChIKeyHYJTZLGDEDRGIA-UHFFFAOYSA-N
XLogP4.64
TPSA118.61 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.37
LogP ≤ 54.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate?
The IUPAC name of methyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate (CID 139345856) is methyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate.
What is the SMILES notation for methyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate?
The canonical SMILES for methyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate is COC(=O)c1ccnc(Oc2c(C(F)(F)F)ccc3c2cnn3C2CCCCO2)c1[N+](=O)[O-].
What is the InChIKey of methyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate?
The InChIKey is HYJTZLGDEDRGIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17F3N4O6/c1-31-19(28)11-7-8-24-18(16(11)27(29)30)33-17-12-10-25-26(15-4-2-3-9-32-15)14(12)6-5-13(17)20(21,22)23/h5-8,10,15H,2-4,9H2,1H3.
What are the key properties of methyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate?
methyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate has a molecular weight of 466.37 g/mol, XLogP of 4.64, 5 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-nitro-2-[1-(oxan-2-yl)-5-(trifluoromethyl)indazol-4-yl]oxypyridine-4-carboxylate is sourced from PubChem (CID 139345856), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).