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

C12H11F3N4O3 — CID 59371218

IUPAC2-[(4-ethyl-5-methyl-1H-pyrazol-3-yl)oxy]-3-nitro-5-(trifluoromethyl)pyridine
SMILESCCc1c(Oc2ncc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]c1C
InChIInChI=1S/C12H11F3N4O3/c1-3-8-6(2)17-18-10(8)22-11-9(19(20)21)4-7(5-16-11)12(13,14)15/h4-5H,3H2,1-2H3,(H,17,18)
InChIKeyDBDBZDZIFWPARD-UHFFFAOYSA-N
MW316.24 g/mol
LogP3.39
Rot. Bonds4

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

2-[(4-ethyl-5-methyl-1H-pyrazol-3-yl)oxy]-3-nitro-5-(trifluoromethyl)pyridine (PubChem CID 59371218) has the molecular formula C12H11F3N4O3 and a molecular weight of 316.24 g/mol. Its IUPAC name is 2-[(4-ethyl-5-methyl-1H-pyrazol-3-yl)oxy]-3-nitro-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-[(4-ethyl-5-methyl-1H-pyrazol-3-yl)oxy]-3-nitro-5-(trifluoromethyl)pyridine
PubChem CID59371218
Molecular FormulaC12H11F3N4O3
Molecular Weight316.24 g/mol
Exact Mass316.08
IUPAC Name2-[(4-ethyl-5-methyl-1H-pyrazol-3-yl)oxy]-3-nitro-5-(trifluoromethyl)pyridine
SMILESCCc1c(Oc2ncc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]c1C
InChIInChI=1S/C12H11F3N4O3/c1-3-8-6(2)17-18-10(8)22-11-9(19(20)21)4-7(5-16-11)12(13,14)15/h4-5H,3H2,1-2H3,(H,17,18)
InChIKeyDBDBZDZIFWPARD-UHFFFAOYSA-N
XLogP3.39
TPSA93.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 53.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-[(4-ethyl-5-methyl-1H-pyrazol-3-yl)oxy]-3-nitro-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-[(4-ethyl-5-methyl-1H-pyrazol-3-yl)oxy]-3-nitro-5-(trifluoromethyl)pyridine (CID 59371218) is 2-[(4-ethyl-5-methyl-1H-pyrazol-3-yl)oxy]-3-nitro-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-[(4-ethyl-5-methyl-1H-pyrazol-3-yl)oxy]-3-nitro-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-[(4-ethyl-5-methyl-1H-pyrazol-3-yl)oxy]-3-nitro-5-(trifluoromethyl)pyridine is CCc1c(Oc2ncc(C(F)(F)F)cc2[N+](=O)[O-])n[nH]c1C.
What is the InChIKey of 2-[(4-ethyl-5-methyl-1H-pyrazol-3-yl)oxy]-3-nitro-5-(trifluoromethyl)pyridine?
The InChIKey is DBDBZDZIFWPARD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3/c1-3-8-6(2)17-18-10(8)22-11-9(19(20)21)4-7(5-16-11)12(13,14)15/h4-5H,3H2,1-2H3,(H,17,18).
What are the key properties of 2-[(4-ethyl-5-methyl-1H-pyrazol-3-yl)oxy]-3-nitro-5-(trifluoromethyl)pyridine?
2-[(4-ethyl-5-methyl-1H-pyrazol-3-yl)oxy]-3-nitro-5-(trifluoromethyl)pyridine has a molecular weight of 316.24 g/mol, XLogP of 3.39, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-ethyl-5-methyl-1H-pyrazol-3-yl)oxy]-3-nitro-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 59371218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).