5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine

C10H8F3N5O4 — CID 19436799

IUPAC5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine
SMILESCOc1cnnc(Oc2c([N+](=O)[O-])c(C(F)(F)F)nn2C)c1
InChIInChI=1S/C10H8F3N5O4/c1-17-9(22-6-3-5(21-2)4-14-15-6)7(18(19)20)8(16-17)10(11,12)13/h3-4H,1-2H3
InChIKeyOOJVQKFXZASAGH-UHFFFAOYSA-N
MW319.20 g/mol
LogP1.94
Rot. Bonds4

About 5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine

5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine (PubChem CID 19436799) has the molecular formula C10H8F3N5O4 and a molecular weight of 319.20 g/mol. Its IUPAC name is 5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine.

Molecular Properties

Compound Name5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine
PubChem CID19436799
Molecular FormulaC10H8F3N5O4
Molecular Weight319.20 g/mol
Exact Mass319.05
IUPAC Name5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine
SMILESCOc1cnnc(Oc2c([N+](=O)[O-])c(C(F)(F)F)nn2C)c1
InChIInChI=1S/C10H8F3N5O4/c1-17-9(22-6-3-5(21-2)4-14-15-6)7(18(19)20)8(16-17)10(11,12)13/h3-4H,1-2H3
InChIKeyOOJVQKFXZASAGH-UHFFFAOYSA-N
XLogP1.94
TPSA105.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.20
LogP ≤ 51.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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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Related Compounds

3-[2-Ethyl-5-(trifluoromethyl)pyrazol-3-yl]oxy-5-methoxypyridazine
CID 19436777
5-ethoxy-3-[[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]oxy]pyridazine
CID 19436778
3-[[3-(Difluoromethyl)-1-methyl-1H-pyrazol-5-yl]oxy]-5-methoxypyridazine
CID 19436780
3-[[1-Methyl-3-(trifluoromethyl)-1H-pyrazole-5-yl]oxy]-5-methoxypyridazine
CID 19436789
5-methoxy-3-[[1-(tetrahydro-2H-pyran-2-yl)-3-(trifluoromethyl)-1H-pyrazol-5-yl]oxy]pyridazine
CID 19436793
5-(difluoromethoxy)-3-[[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]oxy]pyridazine
CID 19436795
3,5-Bis[[1-methyl-3-(trifluoromethyl)-1H-pyrazol-5-yl]oxy]pyridazine
CID 19436806
5-Methoxy-3-[1-methyl-5-(trifluoromethyl)pyrazol-3-yl]oxypyridazine
CID 19436813
5-Methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxypyridazine
CID 53855257
5-Methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-5-yl]oxy-1-oxidopyridazin-1-ium
CID 57087206
5-Methoxy-3-[1-methyl-3-(trifluoromethyl)pyrazol-4-yl]oxy-1-oxidopyridazin-1-ium
CID 57225913
3-[3-(2,2-Difluoroethenyl)-1-methylpyrazol-5-yl]oxy-5-methoxypyridazine
CID 102121295

Frequently Asked Questions

What is the IUPAC name of 5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine?
The IUPAC name of 5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine (CID 19436799) is 5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine.
What is the SMILES notation for 5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine?
The canonical SMILES for 5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine is COc1cnnc(Oc2c([N+](=O)[O-])c(C(F)(F)F)nn2C)c1.
What is the InChIKey of 5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine?
The InChIKey is OOJVQKFXZASAGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8F3N5O4/c1-17-9(22-6-3-5(21-2)4-14-15-6)7(18(19)20)8(16-17)10(11,12)13/h3-4H,1-2H3.
What are the key properties of 5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine?
5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine has a molecular weight of 319.20 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-methoxy-3-[1-methyl-4-nitro-3-(trifluoromethyl)pyrazol-5-yl]oxypyridazine is sourced from PubChem (CID 19436799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).