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

C12H11F3N4O3 — CID 118171063

IUPAC2-methoxy-5-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)cn1
InChIInChI=1S/C12H11F3N4O3/c1-7-10(19(20)21)11(12(13,14)15)17-18(7)6-8-3-4-9(22-2)16-5-8/h3-5H,6H2,1-2H3
InChIKeyXEIWXSUWVFIPON-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.57
Rot. Bonds4

About 2-methoxy-5-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine

2-methoxy-5-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine (PubChem CID 118171063) has the molecular formula C12H11F3N4O3 and a molecular weight of 316.24 g/mol. Its IUPAC name is 2-methoxy-5-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine.

Molecular Properties

Compound Name2-methoxy-5-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine
PubChem CID118171063
Molecular FormulaC12H11F3N4O3
Molecular Weight316.24 g/mol
Exact Mass316.08
IUPAC Name2-methoxy-5-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine
SMILESCOc1ccc(Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)cn1
InChIInChI=1S/C12H11F3N4O3/c1-7-10(19(20)21)11(12(13,14)15)17-18(7)6-8-3-4-9(22-2)16-5-8/h3-5H,6H2,1-2H3
InChIKeyXEIWXSUWVFIPON-UHFFFAOYSA-N
XLogP2.57
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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-methoxy-5-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine?
The IUPAC name of 2-methoxy-5-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine (CID 118171063) is 2-methoxy-5-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine.
What is the SMILES notation for 2-methoxy-5-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine?
The canonical SMILES for 2-methoxy-5-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine is COc1ccc(Cn2nc(C(F)(F)F)c([N+](=O)[O-])c2C)cn1.
What is the InChIKey of 2-methoxy-5-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine?
The InChIKey is XEIWXSUWVFIPON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3/c1-7-10(19(20)21)11(12(13,14)15)17-18(7)6-8-3-4-9(22-2)16-5-8/h3-5H,6H2,1-2H3.
What are the key properties of 2-methoxy-5-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine?
2-methoxy-5-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine has a molecular weight of 316.24 g/mol, XLogP of 2.57, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-5-[[5-methyl-4-nitro-3-(trifluoromethyl)pyrazol-1-yl]methyl]pyridine is sourced from PubChem (CID 118171063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).