2-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine

C12H11F3N4O3 — CID 168965270

IUPAC2-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine
SMILESCn1ccc(-c2nc(OCCC(F)(F)F)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11F3N4O3/c1-18-6-4-8(17-18)11-9(19(20)21)2-3-10(16-11)22-7-5-12(13,14)15/h2-4,6H,5,7H2,1H3
InChIKeyZPOPVETVALBCHT-UHFFFAOYSA-N
MW316.24 g/mol
LogP2.72
Rot. Bonds5

About 2-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine

2-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine (PubChem CID 168965270) has the molecular formula C12H11F3N4O3 and a molecular weight of 316.24 g/mol. Its IUPAC name is 2-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine.

Molecular Properties

Compound Name2-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine
PubChem CID168965270
Molecular FormulaC12H11F3N4O3
Molecular Weight316.24 g/mol
Exact Mass316.08
IUPAC Name2-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine
SMILESCn1ccc(-c2nc(OCCC(F)(F)F)ccc2[N+](=O)[O-])n1
InChIInChI=1S/C12H11F3N4O3/c1-18-6-4-8(17-18)11-9(19(20)21)2-3-10(16-11)22-7-5-12(13,14)15/h2-4,6H,5,7H2,1H3
InChIKeyZPOPVETVALBCHT-UHFFFAOYSA-N
XLogP2.72
TPSA83.08 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.24
LogP ≤ 52.72
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-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine?
The IUPAC name of 2-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine (CID 168965270) is 2-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine.
What is the SMILES notation for 2-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine?
The canonical SMILES for 2-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine is Cn1ccc(-c2nc(OCCC(F)(F)F)ccc2[N+](=O)[O-])n1.
What is the InChIKey of 2-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine?
The InChIKey is ZPOPVETVALBCHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11F3N4O3/c1-18-6-4-8(17-18)11-9(19(20)21)2-3-10(16-11)22-7-5-12(13,14)15/h2-4,6H,5,7H2,1H3.
What are the key properties of 2-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine?
2-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine has a molecular weight of 316.24 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1-methylpyrazol-3-yl)-3-nitro-6-(3,3,3-trifluoropropoxy)pyridine is sourced from PubChem (CID 168965270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).