2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine

C9H8N4O2S — CID 17379562

IUPAC2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine
SMILESO=[N+]([O-])c1cnn(CSc2ccccn2)c1
InChIInChI=1S/C9H8N4O2S/c14-13(15)8-5-11-12(6-8)7-16-9-3-1-2-4-10-9/h1-6H,7H2
InChIKeyVKDPHXWWTVJIED-UHFFFAOYSA-N
MW236.26 g/mol
LogP1.94
Rot. Bonds4

About 2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine

2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine (PubChem CID 17379562) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine.

Molecular Properties

Compound Name2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine
PubChem CID17379562
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine
SMILESO=[N+]([O-])c1cnn(CSc2ccccn2)c1
InChIInChI=1S/C9H8N4O2S/c14-13(15)8-5-11-12(6-8)7-16-9-3-1-2-4-10-9/h1-6H,7H2
InChIKeyVKDPHXWWTVJIED-UHFFFAOYSA-N
XLogP1.94
TPSA73.85 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 51.94
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-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine?
The IUPAC name of 2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine (CID 17379562) is 2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine.
What is the SMILES notation for 2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine?
The canonical SMILES for 2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine is O=[N+]([O-])c1cnn(CSc2ccccn2)c1.
What is the InChIKey of 2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine?
The InChIKey is VKDPHXWWTVJIED-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c14-13(15)8-5-11-12(6-8)7-16-9-3-1-2-4-10-9/h1-6H,7H2.
What are the key properties of 2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine?
2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine has a molecular weight of 236.26 g/mol, XLogP of 1.94, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-nitropyrazol-1-yl)methylsulfanyl]pyridine is sourced from PubChem (CID 17379562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).