2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine

C11H9F3N4O2S — CID 2806088

IUPAC2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine
SMILESCc1nn(C)c(Sc2ccc(C(F)(F)F)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9F3N4O2S/c1-6-9(18(19)20)10(17(2)16-6)21-8-4-3-7(5-15-8)11(12,13)14/h3-5H,1-2H3
InChIKeyCVXMAZMXTQHZOQ-UHFFFAOYSA-N
MW318.28 g/mol
LogP3.20
Rot. Bonds3

About 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine

2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine (PubChem CID 2806088) has the molecular formula C11H9F3N4O2S and a molecular weight of 318.28 g/mol. Its IUPAC name is 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine.

Molecular Properties

Compound Name2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine
PubChem CID2806088
Molecular FormulaC11H9F3N4O2S
Molecular Weight318.28 g/mol
Exact Mass318.04
IUPAC Name2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine
SMILESCc1nn(C)c(Sc2ccc(C(F)(F)F)cn2)c1[N+](=O)[O-]
InChIInChI=1S/C11H9F3N4O2S/c1-6-9(18(19)20)10(17(2)16-6)21-8-4-3-7(5-15-8)11(12,13)14/h3-5H,1-2H3
InChIKeyCVXMAZMXTQHZOQ-UHFFFAOYSA-N
XLogP3.20
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.28
LogP ≤ 53.20
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-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine?
The IUPAC name of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine (CID 2806088) is 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine.
What is the SMILES notation for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine?
The canonical SMILES for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine is Cc1nn(C)c(Sc2ccc(C(F)(F)F)cn2)c1[N+](=O)[O-].
What is the InChIKey of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine?
The InChIKey is CVXMAZMXTQHZOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F3N4O2S/c1-6-9(18(19)20)10(17(2)16-6)21-8-4-3-7(5-15-8)11(12,13)14/h3-5H,1-2H3.
What are the key properties of 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine?
2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine has a molecular weight of 318.28 g/mol, XLogP of 3.20, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dimethyl-4-nitropyrazol-5-yl)sulfanyl-5-(trifluoromethyl)pyridine is sourced from PubChem (CID 2806088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).