2-methoxy-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine

C12H11F3N4O3 — CID 168935766

IUPAC2-methoxy-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine
SMILESCOc1ncc(C(F)(F)F)cc1C(C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H11F3N4O3/c1-7(18-6-9(5-17-18)19(20)21)10-3-8(12(13,14)15)4-16-11(10)22-2/h3-7H,1-2H3
InChIKeyWIJNTJAVFPIZRM-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.82
Rot. Bonds4

About 2-methoxy-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine

2-methoxy-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine (PubChem CID 168935766) has the molecular formula C12H11F3N4O3 and a molecular weight of 316.24 g/mol. Its IUPAC name is 2-methoxy-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-methoxy-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine
PubChem CID168935766
Molecular FormulaC12H11F3N4O3
Molecular Weight316.24 g/mol
Exact Mass316.08
IUPAC Name2-methoxy-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine
SMILESCOc1ncc(C(F)(F)F)cc1C(C)n1cc([N+](=O)[O-])cn1
InChIInChI=1S/C12H11F3N4O3/c1-7(18-6-9(5-17-18)19(20)21)10-3-8(12(13,14)15)4-16-11(10)22-2/h3-7H,1-2H3
InChIKeyWIJNTJAVFPIZRM-UHFFFAOYSA-N
XLogP2.82
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 ≤ 52.82
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-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-methoxy-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine (CID 168935766) is 2-methoxy-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-methoxy-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-methoxy-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine is COc1ncc(C(F)(F)F)cc1C(C)n1cc([N+](=O)[O-])cn1.
What is the InChIKey of 2-methoxy-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine?
The InChIKey is WIJNTJAVFPIZRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3/c1-7(18-6-9(5-17-18)19(20)21)10-3-8(12(13,14)15)4-16-11(10)22-2/h3-7H,1-2H3.
What are the key properties of 2-methoxy-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine?
2-methoxy-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine has a molecular weight of 316.24 g/mol, XLogP of 2.82, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methoxy-3-[1-(4-nitropyrazol-1-yl)ethyl]-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 168935766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).