4-nitro-1,2-dihydropyrazole-3-thione

C3H3N3O2S — CID 21497315

IUPAC4-nitro-1,2-dihydropyrazole-3-thione
SMILESO=[N+]([O-])c1c[nH][nH]c1=S
InChIInChI=1S/C3H3N3O2S/c7-6(8)2-1-4-5-3(2)9/h1H,(H2,4,5,9)
InChIKeyJIZJSVHJOOWFDE-UHFFFAOYSA-N
MW145.14 g/mol
LogP0.98
Rot. Bonds1

About 4-nitro-1,2-dihydropyrazole-3-thione

4-nitro-1,2-dihydropyrazole-3-thione (PubChem CID 21497315) has the molecular formula C3H3N3O2S and a molecular weight of 145.14 g/mol. Its IUPAC name is 4-nitro-1,2-dihydropyrazole-3-thione.

Molecular Properties

Compound Name4-nitro-1,2-dihydropyrazole-3-thione
PubChem CID21497315
Molecular FormulaC3H3N3O2S
Molecular Weight145.14 g/mol
Exact Mass144.99
IUPAC Name4-nitro-1,2-dihydropyrazole-3-thione
SMILESO=[N+]([O-])c1c[nH][nH]c1=S
InChIInChI=1S/C3H3N3O2S/c7-6(8)2-1-4-5-3(2)9/h1H,(H2,4,5,9)
InChIKeyJIZJSVHJOOWFDE-UHFFFAOYSA-N
XLogP0.98
TPSA74.72 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500145.14
LogP ≤ 50.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-nitro-1,2-dihydropyrazole-3-thione?
The IUPAC name of 4-nitro-1,2-dihydropyrazole-3-thione (CID 21497315) is 4-nitro-1,2-dihydropyrazole-3-thione.
What is the SMILES notation for 4-nitro-1,2-dihydropyrazole-3-thione?
The canonical SMILES for 4-nitro-1,2-dihydropyrazole-3-thione is O=[N+]([O-])c1c[nH][nH]c1=S.
What is the InChIKey of 4-nitro-1,2-dihydropyrazole-3-thione?
The InChIKey is JIZJSVHJOOWFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C3H3N3O2S/c7-6(8)2-1-4-5-3(2)9/h1H,(H2,4,5,9).
What are the key properties of 4-nitro-1,2-dihydropyrazole-3-thione?
4-nitro-1,2-dihydropyrazole-3-thione has a molecular weight of 145.14 g/mol, XLogP of 0.98, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-1,2-dihydropyrazole-3-thione is sourced from PubChem (CID 21497315), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).