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

C9H8N4O2S — CID 673677

IUPAC2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine
SMILESCc1[nH]nc(Sc2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O2S/c1-6-8(13(14)15)9(12-11-6)16-7-4-2-3-5-10-7/h2-5H,1H3,(H,11,12)
InChIKeyZLKDMPIVTPKSDD-UHFFFAOYSA-N
MW236.26 g/mol
LogP2.17
Rot. Bonds3

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

2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine (PubChem CID 673677) has the molecular formula C9H8N4O2S and a molecular weight of 236.26 g/mol. Its IUPAC name is 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine.

Molecular Properties

Compound Name2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine
PubChem CID673677
Molecular FormulaC9H8N4O2S
Molecular Weight236.26 g/mol
Exact Mass236.04
IUPAC Name2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine
SMILESCc1[nH]nc(Sc2ccccn2)c1[N+](=O)[O-]
InChIInChI=1S/C9H8N4O2S/c1-6-8(13(14)15)9(12-11-6)16-7-4-2-3-5-10-7/h2-5H,1H3,(H,11,12)
InChIKeyZLKDMPIVTPKSDD-UHFFFAOYSA-N
XLogP2.17
TPSA84.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.26
LogP ≤ 52.17
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-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine?
The IUPAC name of 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine (CID 673677) is 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine.
What is the SMILES notation for 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine?
The canonical SMILES for 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine is Cc1[nH]nc(Sc2ccccn2)c1[N+](=O)[O-].
What is the InChIKey of 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine?
The InChIKey is ZLKDMPIVTPKSDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O2S/c1-6-8(13(14)15)9(12-11-6)16-7-4-2-3-5-10-7/h2-5H,1H3,(H,11,12).
What are the key properties of 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine?
2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine has a molecular weight of 236.26 g/mol, XLogP of 2.17, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(5-methyl-4-nitro-1H-pyrazol-3-yl)sulfanyl]pyridine is sourced from PubChem (CID 673677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).