1-(3-nitrothiophen-2-yl)pyrazole

C7H5N3O2S — CID 12554486

IUPAC1-(3-nitrothiophen-2-yl)pyrazole
SMILESO=[N+]([O-])c1ccsc1-n1cccn1
InChIInChI=1S/C7H5N3O2S/c11-10(12)6-2-5-13-7(6)9-4-1-3-8-9/h1-5H
InChIKeyZEQXIZOOBLSVOS-UHFFFAOYSA-N
MW195.20 g/mol
LogP1.84
Rot. Bonds2

About 1-(3-nitrothiophen-2-yl)pyrazole

1-(3-nitrothiophen-2-yl)pyrazole (PubChem CID 12554486) has the molecular formula C7H5N3O2S and a molecular weight of 195.20 g/mol. Its IUPAC name is 1-(3-nitrothiophen-2-yl)pyrazole.

Molecular Properties

Compound Name1-(3-nitrothiophen-2-yl)pyrazole
PubChem CID12554486
Molecular FormulaC7H5N3O2S
Molecular Weight195.20 g/mol
Exact Mass195.01
IUPAC Name1-(3-nitrothiophen-2-yl)pyrazole
SMILESO=[N+]([O-])c1ccsc1-n1cccn1
InChIInChI=1S/C7H5N3O2S/c11-10(12)6-2-5-13-7(6)9-4-1-3-8-9/h1-5H
InChIKeyZEQXIZOOBLSVOS-UHFFFAOYSA-N
XLogP1.84
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.20
LogP ≤ 51.84
H-Bond Donors ≤ 50
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 1-(3-nitrothiophen-2-yl)pyrazole?
The IUPAC name of 1-(3-nitrothiophen-2-yl)pyrazole (CID 12554486) is 1-(3-nitrothiophen-2-yl)pyrazole.
What is the SMILES notation for 1-(3-nitrothiophen-2-yl)pyrazole?
The canonical SMILES for 1-(3-nitrothiophen-2-yl)pyrazole is O=[N+]([O-])c1ccsc1-n1cccn1.
What is the InChIKey of 1-(3-nitrothiophen-2-yl)pyrazole?
The InChIKey is ZEQXIZOOBLSVOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5N3O2S/c11-10(12)6-2-5-13-7(6)9-4-1-3-8-9/h1-5H.
What are the key properties of 1-(3-nitrothiophen-2-yl)pyrazole?
1-(3-nitrothiophen-2-yl)pyrazole has a molecular weight of 195.20 g/mol, XLogP of 1.84, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitrothiophen-2-yl)pyrazole is sourced from PubChem (CID 12554486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).