2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine

C20H19F3N4O4 — CID 57443268

IUPAC2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine
SMILESCc1nc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H19F3N4O4/c1-12(2)14-10-24-26(16-6-4-5-7-18(16)31-20(21,22)23)17(14)11-30-19-9-8-15(27(28)29)13(3)25-19/h4-10,12H,11H2,1-3H3
InChIKeyMUQODWNPHFQZCT-UHFFFAOYSA-N
MW436.39 g/mol
LogP5.08
Rot. Bonds7

About 2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine

2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine (PubChem CID 57443268) has the molecular formula C20H19F3N4O4 and a molecular weight of 436.39 g/mol. Its IUPAC name is 2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine.

Molecular Properties

Compound Name2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine
PubChem CID57443268
Molecular FormulaC20H19F3N4O4
Molecular Weight436.39 g/mol
Exact Mass436.14
IUPAC Name2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine
SMILESCc1nc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1[N+](=O)[O-]
InChIInChI=1S/C20H19F3N4O4/c1-12(2)14-10-24-26(16-6-4-5-7-18(16)31-20(21,22)23)17(14)11-30-19-9-8-15(27(28)29)13(3)25-19/h4-10,12H,11H2,1-3H3
InChIKeyMUQODWNPHFQZCT-UHFFFAOYSA-N
XLogP5.08
TPSA92.31 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500436.39
LogP ≤ 55.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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 2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine?
The IUPAC name of 2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine (CID 57443268) is 2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine.
What is the SMILES notation for 2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine?
The canonical SMILES for 2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine is Cc1nc(OCc2c(C(C)C)cnn2-c2ccccc2OC(F)(F)F)ccc1[N+](=O)[O-].
What is the InChIKey of 2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine?
The InChIKey is MUQODWNPHFQZCT-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H19F3N4O4/c1-12(2)14-10-24-26(16-6-4-5-7-18(16)31-20(21,22)23)17(14)11-30-19-9-8-15(27(28)29)13(3)25-19/h4-10,12H,11H2,1-3H3.
What are the key properties of 2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine?
2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine has a molecular weight of 436.39 g/mol, XLogP of 5.08, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-6-[[4-propan-2-yl-1-[2-(trifluoromethoxy)phenyl]pyrazol-5-yl]methoxy]pyridine is sourced from PubChem (CID 57443268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).