5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione

C11H11N3O2S — CID 62409459

IUPAC5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione
SMILESCCc1cc(=S)n(-c2cccc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C11H11N3O2S/c1-2-8-6-11(17)13(12-8)9-4-3-5-10(7-9)14(15)16/h3-7,12H,2H2,1H3
InChIKeyDPJBEDLZJMMSGA-UHFFFAOYSA-N
MW249.30 g/mol
LogP3.01
Rot. Bonds3

About 5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione

5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione (PubChem CID 62409459) has the molecular formula C11H11N3O2S and a molecular weight of 249.30 g/mol. Its IUPAC name is 5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione.

Molecular Properties

Compound Name5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione
PubChem CID62409459
Molecular FormulaC11H11N3O2S
Molecular Weight249.30 g/mol
Exact Mass249.06
IUPAC Name5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione
SMILESCCc1cc(=S)n(-c2cccc([N+](=O)[O-])c2)[nH]1
InChIInChI=1S/C11H11N3O2S/c1-2-8-6-11(17)13(12-8)9-4-3-5-10(7-9)14(15)16/h3-7,12H,2H2,1H3
InChIKeyDPJBEDLZJMMSGA-UHFFFAOYSA-N
XLogP3.01
TPSA63.86 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.30
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

4-methyl-2-(3-nitrophenyl)-5-(trifluoromethyl)-1H-pyrazole-3-thione
CID 63743247
2-(3-nitrophenyl)-5-propan-2-yl-1H-pyrazol-3-one
CID 66021476
2,6-bis(3-nitrophenyl)pyrrolo[3,4-f]isoindole-1,3,5,7-tetrone
CID 635208
(3aR,6aS)-1-(4-ethylphenyl)-3-(3-nitrophenyl)-5,5-dioxo-3a,4,6,6a-tetrahydrothieno[3,4-d]imidazol-2-one
CID 9196304
3,5-dimethyl-1-(3-nitrophenyl)piperazine
CID 55091283
5-methyl-2-(3-nitrophenyl)-4-(1-phenyltetrazol-5-yl)oxy-1H-pyrazol-3-one
CID 123277526
5-chloro-4-ethyl-3-methyl-1-(3-nitrophenyl)pyrazole
CID 66020540
5-methyl-4-[(1R)-2-nitro-1-(3-nitrophenyl)ethyl]-2-phenyl-1H-pyrazol-3-one
CID 71814704
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
2-methyl-1-(3-nitrophenyl)imidazole
CID 59199671
5,5-dimethyl-2-(3-nitrophenyl)-1,2,4-triazolidin-3-one
CID 134100301

Frequently Asked Questions

What is the IUPAC name of 5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione?
The IUPAC name of 5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione (CID 62409459) is 5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione.
What is the SMILES notation for 5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione?
The canonical SMILES for 5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione is CCc1cc(=S)n(-c2cccc([N+](=O)[O-])c2)[nH]1.
What is the InChIKey of 5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione?
The InChIKey is DPJBEDLZJMMSGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N3O2S/c1-2-8-6-11(17)13(12-8)9-4-3-5-10(7-9)14(15)16/h3-7,12H,2H2,1H3.
What are the key properties of 5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione?
5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione has a molecular weight of 249.30 g/mol, XLogP of 3.01, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-ethyl-2-(3-nitrophenyl)-1H-pyrazole-3-thione is sourced from PubChem (CID 62409459), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).