3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole

C9H9N3O2S — CID 12778222

IUPAC3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole
SMILESCc1cc(C)n(-c2ccc([N+](=O)[O-])s2)n1
InChIInChI=1S/C9H9N3O2S/c1-6-5-7(2)11(10-6)8-3-4-9(15-8)12(13)14/h3-5H,1-2H3
InChIKeyBFHZEBHPOPJHIA-UHFFFAOYSA-N
MW223.26 g/mol
LogP2.46
Rot. Bonds2

About 3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole

3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole (PubChem CID 12778222) has the molecular formula C9H9N3O2S and a molecular weight of 223.26 g/mol. Its IUPAC name is 3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole.

Molecular Properties

Compound Name3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole
PubChem CID12778222
Molecular FormulaC9H9N3O2S
Molecular Weight223.26 g/mol
Exact Mass223.04
IUPAC Name3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole
SMILESCc1cc(C)n(-c2ccc([N+](=O)[O-])s2)n1
InChIInChI=1S/C9H9N3O2S/c1-6-5-7(2)11(10-6)8-3-4-9(15-8)12(13)14/h3-5H,1-2H3
InChIKeyBFHZEBHPOPJHIA-UHFFFAOYSA-N
XLogP2.46
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.26
LogP ≤ 52.46
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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Related Compounds

5-Methyl-1-thiophen-2-yl-3-(trifluoromethyl)pyrazole
CID 174731394
5-Methyl-1-(5-nitrothiophen-2-yl)pyrazole
CID 12778221
3,4,5-Trimethyl-1-(5-nitrothiophen-2-yl)pyrazole
CID 12778223
3,5-Dimethyl-1-thiophen-2-ylpyrazole
CID 23527869
3,5-Dimethyl-1-thiophen-2-ylpyrazol-4-amine
CID 83807722
1-[5-(3,5-Dimethylpyrazol-1-yl)thiophen-2-yl]-3,5-dimethylpyrazole
CID 102044360

Frequently Asked Questions

What is the IUPAC name of 3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole?
The IUPAC name of 3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole (CID 12778222) is 3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole.
What is the SMILES notation for 3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole?
The canonical SMILES for 3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole is Cc1cc(C)n(-c2ccc([N+](=O)[O-])s2)n1.
What is the InChIKey of 3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole?
The InChIKey is BFHZEBHPOPJHIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9N3O2S/c1-6-5-7(2)11(10-6)8-3-4-9(15-8)12(13)14/h3-5H,1-2H3.
What are the key properties of 3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole?
3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole has a molecular weight of 223.26 g/mol, XLogP of 2.46, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3,5-dimethyl-1-(5-nitrothiophen-2-yl)pyrazole is sourced from PubChem (CID 12778222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).